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1-Octanol

PubChem CID
957
Structure
1-Octanol_small.png
1-Octanol_3D_Structure.png
1-Octanol__Crystal_Structure.png
Molecular Formula
Synonyms
  • 1-octanol
  • Octan-1-ol
  • octanol
  • 111-87-5
  • N-octanol
Molecular Weight
130.23 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2004-09-16
  • Modify:
    2025-01-18
Description
Octanol appears as a clear colorless liquid with a penetrating aromatic odor. Insoluble in water and floats on water. Vapors heavier than air. Vapors may irritate the eyes, nose, and respiratory system.
Octan-1-ol is an octanol carrying the hydroxy group at position 1. It has a role as a plant metabolite, an antifungal agent, a kairomone, a fuel additive and a bacterial metabolite. It is an octanol and a primary alcohol.
Caprylic alcohol has been used in trials studying the treatment of Essential Tremor.

1 Structures

1.1 2D Structure

Chemical Structure Depiction
1-Octanol.png

1.2 3D Conformer

1.3 Crystal Structures

1 of 2
View All
CCDC Number
Crystal Structure Data
Crystal Structure Depiction
Crystal Structure Depiction

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

octan-1-ol
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

KBPLFHHGFOOTCA-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

CCCCCCCCO
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C8H18O
Computed by PubChem 2.2 (PubChem release 2021.10.14)

C8H18O

CH3(CH2)6CH2OH

2.3 Other Identifiers

2.3.1 CAS

111-87-5
220713-26-8

2.3.2 Deprecated CAS

220713-26-8

2.3.3 European Community (EC) Number

2.3.4 UNII

2.3.5 ChEBI ID

2.3.6 ChEMBL ID

2.3.7 DrugBank ID

2.3.8 DSSTox Substance ID

2.3.9 FEMA Number

2.3.10 HMDB ID

2.3.11 ICSC Number

2.3.12 JECFA Number

97

2.3.13 KEGG ID

2.3.14 Lipid Maps ID (LM_ID)

2.3.15 Metabolomics Workbench ID

2.3.16 Nikkaji Number

2.3.17 NSC Number

2.3.18 RXCUI

2.3.19 Wikidata

2.3.20 Wikipedia

2.4 Synonyms

2.4.1 MeSH Entry Terms

  • 1 Octanol
  • 1-Octanol
  • Alcohol, n-Octyl
  • n Octanol
  • n Octyl Alcohol
  • n-Octanol
  • n-Octyl Alcohol

2.4.2 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
130.23 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3
Property Value
3
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
130.135765193 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
130.135765193 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
20.2 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
9
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
43.8
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

3.2 Experimental Properties

3.2.1 Physical Description

Octanol appears as a clear colorless liquid with a penetrating aromatic odor. Insoluble in water and floats on water. Vapors heavier than air. Vapors may irritate the eyes, nose, and respiratory system.
Liquid
Colorless liquid with a rose-like or lemon-like odor; [AIHA]
COLOURLESS LIQUID WITH CHARACTERISTIC ODOUR.
colourless liquid/sharp fatty-citrus odour

3.2.2 Color / Form

Colorless liquid
O'Neil, M.J. (ed.). The Merck Index - An Encyclopedia of Chemicals, Drugs, and Biologicals. Cambridge, UK: Royal Society of Chemistry, 2013., p. 1256

3.2.3 Odor

Fresh orange rose odor
Bevan C; Monohydric Alcohols - C7 to C18, Aromatic, and Other Alcohols. Patty's Toxicology. 6th ed. (1999-2015). New York, NY: John Wiley & Sons, Inc. On-line Posting Date: 17 Aug 2012
Penetrating aromatic odor
O'Neil, M.J. (ed.). The Merck Index - An Encyclopedia of Chemicals, Drugs, and Biologicals. Cambridge, UK: Royal Society of Chemistry, 2013., p. 1256

3.2.4 Taste

OILY, SWEET, SLIGHTLY HERBACEOUS TASTE
Fenaroli's Handbook of Flavor Ingredients. Volume 2. Edited, translated, and revised by T.E. Furia and N. Bellanca. 2nd ed. Cleveland: The Chemical Rubber Co., 1975., p. 442

3.2.5 Boiling Point

383 °F at 760 mmHg (USCG, 1999)
U.S. Coast Guard. 1999. Chemical Hazard Response Information System (CHRIS) - Hazardous Chemical Data. Commandant Instruction 16465.12C. Washington, D.C.: U.S. Government Printing Office.
194.7 °C
Haynes, W.M. (ed.). CRC Handbook of Chemistry and Physics. 95th Edition. CRC Press LLC, Boca Raton: FL 2014-2015, p. 3-426
194.00 to 196.00 °C. @ 760.00 mm Hg
The Good Scents Company Information System
194-195 °C

3.2.6 Melting Point

5 °F (USCG, 1999)
U.S. Coast Guard. 1999. Chemical Hazard Response Information System (CHRIS) - Hazardous Chemical Data. Commandant Instruction 16465.12C. Washington, D.C.: U.S. Government Printing Office.
-14.7 °C
Haynes, W.M. (ed.). CRC Handbook of Chemistry and Physics. 95th Edition. CRC Press LLC, Boca Raton: FL 2014-2015, p. 3-426
-15.5 °C

3.2.7 Flash Point

178 °F (USCG, 1999)
U.S. Coast Guard. 1999. Chemical Hazard Response Information System (CHRIS) - Hazardous Chemical Data. Commandant Instruction 16465.12C. Washington, D.C.: U.S. Government Printing Office.
81.1 °C
178 °F (81 °C) (Closed cup)
Fire Protection Guide to Hazardous Materials. 13 ed. Quincy, MA: National Fire Protection Association, 2002., p. 325-94
81 °C c.c.

3.2.8 Solubility

In water, 540 mg/L at 25 °C
Yaws CL et al; Waste Manag 17: 541-7 (1997)
Miscible in ethanol, ether; soluble in carbon tetrachloride
Haynes, W.M. (ed.). CRC Handbook of Chemistry and Physics. 95th Edition. CRC Press LLC, Boca Raton: FL 2014-2015, p. 3-426
Miscible with chloroform, mineral oil; immiscible with glycerol
Lewis, R.J. Sr.; Hawley's Condensed Chemical Dictionary 15th Edition. John Wiley & Sons, Inc. New York, NY 2007., p. 920
SOL IN PROPYLENE GLYCOL.
Fenaroli's Handbook of Flavor Ingredients. Volume 2. Edited, translated, and revised by T.E. Furia and N. Bellanca. 2nd ed. Cleveland: The Chemical Rubber Co., 1975., p. 442
0.54 mg/mL
Solubility in water, mg/l at 20 °C: 0.30 (very poor)
soluble in most fixed oils, propylene glycol; insoluble in glycerin
1 ml in 5 ml 50% alcohol (in ethanol)

3.2.9 Density

0.829 at 68 °F (USCG, 1999) - Less dense than water; will float
U.S. Coast Guard. 1999. Chemical Hazard Response Information System (CHRIS) - Hazardous Chemical Data. Commandant Instruction 16465.12C. Washington, D.C.: U.S. Government Printing Office.
0.8262 g/cu cm at 25 °C
Haynes, W.M. (ed.). CRC Handbook of Chemistry and Physics. 95th Edition. CRC Press LLC, Boca Raton: FL 2014-2015, p. 3-426
Relative density (water = 1): 0.83
0.822-0.830

3.2.10 Vapor Density

4.5 (AIR= 1)
National Fire Protection Association. Fire Protection Guide on Hazardous Materials. 9th ed. Boston, MA: National Fire Protection Association, 1986., p. 325M-76
Relative vapor density (air = 1): 4.5

3.2.11 Vapor Pressure

0.07 [mmHg]
Vapor pressure, Pa at 20 °C: 8.7

3.2.12 LogP

log Kow = 3.00
Hansch, C., Leo, A., D. Hoekman. Exploring QSAR - Hydrophobic, Electronic, and Steric Constants. Washington, DC: American Chemical Society., 1995., p. 49
3.00
HANSCH,C ET AL. (1995)
3.0

3.2.13 Henry's Law Constant

Henry's Law constant = 2.5032X10-5 atm-cu m/mol at 25 °C
Yaws CL et al; Waste Manag 17: 541-7 (1997)

3.2.14 Autoignition Temperature

253 °C

3.2.15 Viscosity

7.288 mPa.s at 25 °C
Haynes, W.M. (ed.). CRC Handbook of Chemistry and Physics. 95th Edition. CRC Press LLC, Boca Raton: FL 2014-2015, p. 6-234

3.2.16 Heat of Vaporization

70.98 kJ/mol at 25 °C
Haynes, W.M. (ed.). CRC Handbook of Chemistry and Physics. 95th Edition. CRC Press LLC, Boca Raton: FL 2014-2015, p. 6-142

3.2.17 Surface Tension

27.53 DYNES/CM AT 20 °C (IN CONTACT WITH AIR)
Weast, R.C. (ed.) Handbook of Chemistry and Physics. 69th ed. Boca Raton, FL: CRC Press Inc., 1988-1989., p. F-36

3.2.18 Odor Threshold

[Hawley] Odor threshold low = 0.69 mg/m3
The odor and taste threshold for 1-octanol was reported at about 24 ppm.
Bingham, E.; Cohrssen, B.; Powell, C.H.; Patty's Toxicology Volumes 1-9 5th ed. John Wiley & Sons. New York, N.Y. (2001)., p. V6 468
0.69 mg/cu m (Odor low) 0.69 mg/cu m (Odor high)
Ruth JH; Am Ind Hyg Assoc J 47: A-142-51 (1986)
Odor perception threshold is 0.05 mg/L (for primary and secondary octyl alcohol).
Sheftel, V.O.; Indirect Food Additives and Polymers. Migration and Toxicology. Lewis Publishers, Boca Raton, FL. 2000., p. 776

3.2.19 Refractive Index

Index of refraction = 1.4205 at 20 °C/D
Haynes, W.M. (ed.). CRC Handbook of Chemistry and Physics. 95th Edition. CRC Press LLC, Boca Raton: FL 2014-2015, p. 3-426
1.428-1.431

3.2.20 Kovats Retention Index

Standard non-polar
1054 , 1052 , 1050 , 1068 , 1057 , 1054 , 1051 , 1053.2 , 1051 , 1073 , 1054 , 1054 , 1070 , 1064 , 1065 , 1065 , 1067 , 1056 , 1055.4 , 1054 , 1052 , 1061 , 1052 , 1061.7 , 1061.7 , 1058 , 1060 , 1051 , 1069 , 1054 , 1071 , 1059 , 1052 , 1053 , 1052 , 1058 , 1060 , 1057 , 1059 , 1073 , 1061 , 1051.43 , 1051.79 , 1052.35 , 1052.54 , 1059.7 , 1059.9 , 1060.5 , 1060.9 , 1059.7 , 1059.9 , 1060.5 , 1060.9 , 1052.99 , 1055.41 , 1053.9 , 1062 , 1053 , 1060 , 1034.8 , 1042.3 , 1053 , 1059 , 1060 , 1060 , 1061 , 1051.7 , 1051 , 1082 , 1061 , 1052 , 1053 , 1053 , 1053 , 1054 , 1054 , 1054 , 1055 , 1057 , 1060 , 1061 , 1066 , 1063 , 1049 , 1042 , 1049 , 1050 , 1057 , 1061 , 1062 , 1060 , 1067 , 1070 , 1061 , 1063 , 1055 , 1060 , 1093 , 1093 , 1058 , 1061 , 1065 , 1058 , 1060 , 1064 , 1057 , 1061 , 1052 , 1063 , 1055 , 1056 , 1061 , 1052 , 1054 , 1054 , 1052 , 1077 , 1049 , 1064 , 1057 , 1051 , 1051 , 1052 , 1053 , 1052 , 1045 , 1053 , 1054 , 1064 , 1073 , 1051 , 1068 , 1039 , 1048 , 1055 , 1064 , 1059 , 1039 , 1052 , 1061 , 1057 , 1055.9 , 1061 , 1070 , 1061 , 1052 , 1048 , 1052 , 1053 , 1052 , 1050 , 1053 , 1053 , 1056.8 , 1056 , 1057 , 1052 , 1055 , 1084 , 1069 , 1053 , 1050.7 , 1048 , 1050 , 1074 , 1074 , 1056 , 1056 , 1064.3 , 1059 , 1056 , 1061 , 1052 , 1053 , 1060 , 1051 , 1061 , 1054 , 1054 , 1053 , 1053 , 1054 , 1054 , 1053 , 1054 , 1061 , 1061 , 1058 , 1057 , 1071 , 1072 , 1078 , 1095 , 1056 , 1057 , 1050 , 1056 , 1052 , 1058 , 1059 , 1057 , 1083 , 1061 , 1057
Semi-standard non-polar
1071 , 1074 , 1064 , 1084 , 1070 , 1082 , 1080.1 , 1070 , 1076 , 1069 , 1079 , 1068 , 1068 , 1074 , 1070 , 1068 , 1073 , 1065 , 1076 , 1070.6 , 1072 , 1068 , 1074 , 1084 , 1068 , 1065 , 1070 , 1064 , 1068 , 1080 , 1063 , 1066.5 , 1066.9 , 1066.9 , 1072 , 1075 , 1070 , 1070 , 1071 , 1072 , 1073 , 1074 , 1068 , 1080 , 1071 , 1068.7 , 1064 , 1070 , 1072 , 1070 , 1069 , 1070 , 1070 , 1065 , 1067 , 1080 , 1068 , 1074 , 1070 , 1074 , 1072 , 1069 , 1069 , 1071 , 1071 , 1071 , 1081 , 1083 , 1081 , 1072 , 1072 , 1070 , 1068 , 1069 , 1071 , 1071 , 1071 , 1072 , 1072 , 1072 , 1072 , 1072 , 1074 , 1076 , 1059 , 1059 , 1068 , 1071 , 1070 , 1078 , 1078 , 1044 , 1042 , 1061 , 1069 , 1063 , 1074 , 1077 , 1080 , 1060 , 1068 , 1071 , 1073 , 1076 , 1069 , 1076 , 1074 , 1060 , 1068 , 1072 , 1069 , 1070 , 1069 , 1070 , 1067 , 1082 , 1065 , 1066 , 1071 , 1080 , 1082 , 1068 , 1076 , 1068 , 1091 , 1069 , 1074 , 1074 , 1046 , 1076 , 1074 , 1071 , 1074 , 1076 , 1072 , 1075 , 1072 , 1044 , 1069 , 1070 , 1071 , 1073 , 1069 , 1070 , 1070 , 1067 , 1073 , 1075 , 1048 , 1070 , 1069 , 1072 , 1069 , 1060 , 1068 , 1070 , 1072 , 1038 , 1070 , 1069 , 1063 , 1069 , 1089 , 1070 , 1064 , 1063.4 , 1065 , 1072 , 1065 , 1061 , 1066 , 1069 , 1070 , 1076 , 1069 , 1070 , 1071 , 1071 , 1070 , 1075 , 1066 , 1054 , 1071 , 1066 , 1066.4 , 1075 , 1084 , 1077 , 1091 , 1070 , 1070 , 1067 , 1067 , 1071 , 1069.8 , 1069.7 , 1075 , 1077 , 1087 , 1070 , 1065 , 1069 , 1072 , 1073 , 1078 , 1080 , 1079 , 1076 , 1074 , 1072 , 1072 , 1073 , 1068 , 1075 , 1074 , 1068 , 1084 , 1068.34 , 1095 , 1072 , 1072 , 1079 , 1073 , 1069 , 1075 , 1083 , 175.63 , 177.62 , 176.31
Standard polar
1565 , 1561 , 1566 , 1546 , 1560 , 1569 , 1552 , 1573 , 1556 , 1557 , 1561 , 1561 , 1566 , 1546 , 1558 , 1563 , 1552 , 1565 , 1566 , 1540 , 1537 , 1520 , 1566 , 1553 , 1550 , 1563 , 1540 , 1565 , 1559 , 1553 , 1507 , 1538 , 1555 , 1547 , 1576 , 1559 , 1566 , 1545 , 1549 , 1534 , 1569 , 1566 , 1565 , 1574 , 1576 , 1553 , 1544 , 1560 , 1566 , 1558 , 1557 , 1546 , 1546 , 1559 , 1584 , 1553 , 1544 , 1544 , 1556 , 1563 , 1559 , 1558 , 1551 , 1544 , 1538 , 1568 , 1540 , 1589 , 1555 , 1562 , 1550 , 1540 , 1558 , 1566 , 1578 , 1546 , 1559 , 1549 , 1560 , 1551 , 1520 , 1537 , 1555 , 1579 , 1584.4 , 1584.4 , 1579 , 1579 , 1562 , 1573 , 1562 , 1541 , 1554 , 1554 , 1565 , 1565 , 1530 , 1567 , 1552 , 1550 , 1538 , 1550 , 1550 , 1550 , 1562 , 1562 , 1560 , 1564 , 1563 , 1565 , 1544 , 1526 , 1533 , 1526 , 1547 , 1519 , 1546 , 1567 , 1559 , 1547 , 1561 , 1564 , 1564 , 1517 , 1554 , 1523 , 1565 , 1528 , 1528 , 1550 , 1551 , 1555 , 1556 , 1556 , 1557 , 1553.35 , 1554.38 , 1555.68 , 1556.05 , 1522 , 1519 , 1530 , 1530 , 1530 , 1519 , 1521 , 1562 , 1567 , 1523 , 1530 , 1537 , 1540 , 1547 , 1560 , 1518 , 1522 , 1552 , 1555 , 1561 , 1555 , 1563 , 1570 , 1557 , 1558 , 1561 , 1568 , 1556 , 1566 , 1552 , 1561 , 1562 , 1564 , 1565 , 1566 , 1548 , 1568 , 1580 , 1558 , 1559 , 1572 , 1540 , 1568 , 1555 , 1560 , 1548 , 1542 , 1605 , 1561 , 1594 , 1528 , 1515 , 1562 , 1574 , 1551 , 1567 , 1543 , 1562 , 1557 , 1563 , 1539 , 1562 , 1562 , 1562 , 1566 , 1539 , 1558 , 1557 , 1558 , 1531 , 1550 , 1562 , 1528 , 1536 , 1538 , 1539 , 1557 , 1555 , 1562 , 1567 , 1559 , 1563 , 1573 , 1562 , 1543 , 1546 , 1556 , 1557 , 1543 , 1562 , 1562 , 1562 , 1573 , 1572 , 1530 , 1558 , 1552.4 , 1551 , 1549 , 1562 , 1562 , 1567 , 1578.9 , 1519 , 1553.4 , 1556 , 1562 , 1562 , 1562 , 1554 , 1562 , 1558 , 1541 , 1564 , 1547 , 1554 , 1560 , 1555 , 1566 , 1550 , 1562 , 1560 , 1562 , 1562 , 1549 , 1519 , 1544.9 , 1556 , 1562 , 1562 , 1562 , 1556 , 1562 , 1562 , 1555 , 1562 , 1560 , 1562 , 1565 , 1540 , 1555 , 1519 , 1563 , 1562 , 1562 , 1562 , 1562 , 1510 , 1552 , 1560 , 1548 , 1564 , 1568 , 1564.3 , 1589.1 , 1560 , 1569 , 1566 , 1564 , 1565 , 1519 , 1558 , 1534 , 1546 , 1551 , 1553 , 1507 , 1507 , 1531 , 1534 , 1575 , 1519 , 1556.8 , 1556.8 , 1554 , 1534 , 1573 , 1534 , 1573 , 1519 , 1554 , 1557 , 1553 , 1557 , 1568 , 1516 , 1519 , 1562 , 1562 , 1516 , 1519 , 1519 , 1549.4 , 1530 , 1585 , 1513 , 1530 , 1530 , 1532.5

3.2.21 Other Experimental Properties

PERCENT COMPOSITION IN AZEOTROPE: 87.0% 1-OCTANOL & 13% PHENOL; BP= 195.4 °C
Weast, R.C. (ed.) Handbook of Chemistry and Physics. 69th ed. Boca Raton, FL: CRC Press Inc., 1988-1989., p. D-32
PERCENT COMPOSITION IN AZEOTROPE: 10% 1-OCTANOL & 90.0% WATER; BP= 99.4 °C.
Weast, R.C. (ed.) Handbook of Chemistry and Physics. 69th ed. Boca Raton, FL: CRC Press Inc., 1988-1989., p. D-32
DIELECTRIC CONSTANT: 10.3 @ 20 °C
Weast, R.C. (ed.) Handbook of Chemistry and Physics. 69th ed. Boca Raton, FL: CRC Press Inc., 1988-1989., p. E-52
ISOTHERMAL COMPRESSIBILITY: 6.82 @ 1 ATM & 0 °C
Weast, R.C. (ed.) Handbook of Chemistry and Physics. 69th ed. Boca Raton, FL: CRC Press Inc., 1988-1989., p. F-14
For more Other Experimental Properties (Complete) data for 1-OCTANOL (7 total), please visit the HSDB record page.

3.3 SpringerMaterials Properties

3.4 Chemical Classes

Volatile Organic Compound (VOC)

3.4.1 Drugs

Pharmaceuticals -> Listed in ZINC15
S55 | ZINC15PHARMA | Pharmaceuticals from ZINC15 | DOI:10.5281/zenodo.3247749

3.4.2 Cosmetics

Viscosity controlling
S13 | EUCOSMETICS | Combined Inventory of Ingredients Employed in Cosmetic Products (2000) and Revised Inventory (2006) | DOI:10.5281/zenodo.2624118

3.4.3 Food Additives

FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food

3.4.4 Fragrances

Fragrance Ingredient (1-Octanol) -> IFRA transparency List

3.4.5 Lipids

Fatty Acyls [FA] -> Fatty alcohols [FA05]

3.4.6 Pesticides

Environmental transformation -> Pesticide transformation products (metabolite, successor)
S60 | SWISSPEST19 | Swiss Pesticides and Metabolites from Kiefer et al 2019 | DOI:10.5281/zenodo.3544759

3.4.7 Solvents

Solvents -> Alcohols (<C12)

4 Spectral Information

4.1 1D NMR Spectra

1 of 2
1D NMR Spectra
1H NMR: 6392 (Sadtler Research Laboratories Spectral Collection)
2 of 2
1D NMR Spectra

4.1.1 1H NMR Spectra

1 of 5
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Spectra ID
Instrument Type
Bruker
Frequency
600 MHz
Solvent
CD3OD
pH
7.00
Shifts [ppm]:Intensity
1.36:10.53, 0.89:42.15, 0.90:100.00, 1.52:23.23, 1.31:57.46, 1.52:22.80, 1.30:34.04, 3.53:99.10, 1.35:13.83, 1.50:9.14, 1.33:48.11, 1.32:47.88, 3.53:6.97, 1.32:50.61, 1.27:7.27, 1.51:23.19, 1.53:16.31, 1.30:33.34, 0.91:30.86, 1.32:57.36, 1.31:52.24, 1.35:17.13, 3.52:51.89, 1.34:23.59, 3.54:48.30, 1.54:4.65, 1.36:10.35
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Spectra ID
Instrument Type
JEOL
Frequency
90 MHz
Solvent
CDCl3
Shifts [ppm]:Intensity
0.94:160.00, 1.55:138.00, 1.03:36.00, 1.73:35.00, 1.02:38.00, 1.05:35.00, 1.06:37.00, 1.52:129.00, 1.55:137.00, 1.06:35.00, 1.49:141.00, 1.63:88.00, 1.13:55.00, 1.10:43.00, 1.08:38.00, 1.68:49.00, 3.54:99.00, 1.28:1000.00, 1.07:37.00, 1.02:37.00, 3.61:156.00, 1.53:129.00, 1.67:58.00, 1.04:35.00, 1.74:30.00, 1.08:39.00, 1.11:46.00, 1.05:36.00, 1.54:130.00, 0.88:408.00, 1.62:88.00, 1.10:44.00, 1.73:33.00, 0.82:112.00, 1.63:87.00, 1.52:130.00, 1.09:40.00, 1.47:146.00, 1.52:128.00, 1.61:88.00, 2.40:116.00, 1.71:41.00, 1.75:30.00, 3.66:87.00, 1.48:146.00, 1.72:37.00, 1.46:144.00, 1.71:39.00
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4.1.2 13C NMR Spectra

1 of 3
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Spectra ID
Instrument Type
Varian
Frequency
25.16 MHz
Solvent
CDCl3
Shifts [ppm]:Intensity
14.11:719.00, 31.99:789.00, 62.83:824.00, 29.44:1000.00, 29.58:945.00, 25.95:935.00, 22.77:945.00, 32.89:950.00
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Source of Sample
E. I. Dupont De Nemours & Company, Inc., Wilmington, Delaware
Copyright
Copyright © 1980, 1981-2024 John Wiley & Sons, Inc. All Rights Reserved.
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4.1.3 17O NMR Spectra

1 of 2
Copyright
Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
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2 of 2
Copyright
Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
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4.2 2D NMR Spectra

4.2.1 1H-13C NMR Spectra

2D NMR Spectra Type
1H-13C HSQC
Spectra ID
Instrument Type
Bruker
Frequency
600 MHz
Solvent
CD3OD
pH
7.00
Shifts [ppm] (F2:F1):Intensity
1.31:30.53:0.98, 0.90:14.27:0.11, 1.31:23.57:0.33, 1.34:26.89:0.33, 1.29:32.87:0.33, 1.52:33.53:0.63, 3.53:63.07:1.00
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4.3 Mass Spectrometry

4.3.1 GC-MS

1 of 16
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Spectra ID
Instrument Type
EI-B
Ionization Mode
positive
Top 5 Peaks

56.0 99.99

41.0 88.90

55.0 81.80

43.0 71.60

70.0 59.70

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Notes
instrument=HITACHI RMU-6M
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Spectra ID
Instrument Type
EI-B
Ionization Mode
positive
Top 5 Peaks

56.0 99.99

55.0 86.89

41.0 81.58

43.0 70.15

69.0 62.51

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Notes
instrument=HITACHI RMU-7M

4.3.2 MS-MS

1 of 6
View All
Spectra ID
Instrument Type
EI-B (HITACHI RMU-6M)
Ionization Mode
Positive
Top 5 Peaks

56.0 1

41.0 0.89

55.0 0.82

43.0 0.72

70.0 0.60

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Spectra ID
Instrument Type
EI-B (HITACHI RMU-7M)
Ionization Mode
Positive
Top 5 Peaks

56.0 1

55.0 0.87

41.0 0.82

43.0 0.70

69.0 0.63

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4.3.3 LC-MS

MS Category
Experimental
MS Type
LC-MS
MS Level
MS2
Precursor Type
[M+H]+
Precursor m/z
131.1297
Instrument
SCIEX TripleTOF 6600
Instrument Type
LC-ESI-QTOF
Ionization Mode
positive
Collision Energy
35 eV
Retention Time
8.474067
Top 5 Peaks

72.07928 100

60.05512 36.07

114.10159 17.90

97.07317 4.93

55.02633 2.75

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4.3.4 Other MS

1 of 7
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Other MS
MASS: 20775 (NIST/EPA/MSDC Mass Spectral Database, 1990 version); 605 (Atlas of Mass Spectral Data, John Wiley & Sons, New York)
2 of 7
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Authors
YAMAMOTO M, DEP. CHEMISTRY, FAC. SCIENCE, NARA WOMEN'S UNIV.
Instrument
HITACHI RMU-6M
Instrument Type
EI-B
MS Level
MS
Ionization Mode
POSITIVE
Ionization
ENERGY 70 eV
Top 5 Peaks

56 999

41 889

55 818

43 716

70 597

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License
CC BY-NC-SA

4.4 UV Spectra

SADTLER REFERENCE NUMBER: 161 (IR, PRISM); MAX ABSORPTION (VAPOR): 197 NM
Weast, R.C. (ed.) Handbook of Chemistry and Physics. 69th ed. Boca Raton, FL: CRC Press Inc., 1988-1989., p. C-383

4.5 IR Spectra

IR Spectra
IR: 15016 (Sadtler Research Laboratories IR Grating Collection)

4.5.1 FTIR Spectra

1 of 2
Instrument Name
Bio-Rad FTS
Technique
Neat (KBr)
Source of Spectrum
Forensic Spectral Research
Copyright
Copyright © 2012-2024 John Wiley & Sons, Inc. All Rights Reserved.
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Technique
BETWEEN SALTS
Source of Sample
Conoco Inc.
Copyright
Copyright © 1980, 1981-2024 John Wiley & Sons, Inc. All Rights Reserved.
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4.5.2 ATR-IR Spectra

1 of 2
Instrument Name
PerkinElmer SpectrumTwo
Technique
ATR-IR
Copyright
Copyright © 2013-2024 John Wiley & Sons, Inc. All Rights Reserved.
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2 of 2
Instrument Name
Bruker Tensor 27 FT-IR
Technique
ATR-Neat (DuraSamplIR II)
Source of Spectrum
Bio-Rad Laboratories, Inc.
Source of Sample
Alfa Aesar, Thermo Fisher Scientific
Catalog Number
A15977
Lot Number
10174665
Copyright
Copyright © 2016-2024 John Wiley & Sons, Inc. All Rights Reserved.
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4.5.3 Near IR Spectra

1 of 2
Instrument Name
BRUKER IFS 88
Technique
NIR
Source of Spectrum
Prof. Buback, University of Goettingen, Germany
Copyright
Copyright © 1989, 1990-2024 Wiley-VCH Verlag GmbH & Co. KGaA. All Rights Reserved.
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Instrument Name
BRUKER IFS 88
Technique
NIR
Source of Spectrum
Prof. Buback, University of Goettingen, Germany
Copyright
Copyright © 1989, 1990-2024 Wiley-VCH Verlag GmbH & Co. KGaA. All Rights Reserved.
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4.5.4 Vapor Phase IR Spectra

1 of 2
Instrument Name
DIGILAB FTS-14
Technique
Vapor Phase
Copyright
Copyright © 1980, 1981-2024 John Wiley & Sons, Inc. All Rights Reserved.
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Instrument Name
Bruker IFS 85
Technique
Gas-GC
Copyright
Copyright © 1989, 1990-2024 Wiley-VCH Verlag GmbH & Co. KGaA. All Rights Reserved.
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4.6 Raman Spectra

1 of 3
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Raman Spectra
Raman: 183 (Sadtler Research Laboratories Spectral Collection)
2 of 3
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Instrument Name
Bruker MultiRAM Stand Alone FT-Raman Spectrometer
Technique
FT-Raman
Source of Spectrum
Bio-Rad Laboratories, Inc.
Source of Sample
Alfa Aesar, Thermo Fisher Scientific
Catalog Number
A15977
Lot Number
10174665
Copyright
Copyright © 2016-2024 John Wiley & Sons, Inc. All Rights Reserved.
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6 Chemical Vendors

7 Drug and Medication Information

7.1 Drug Indication

7.2 Clinical Trials

7.2.1 ClinicalTrials.gov

7.3 Therapeutic Uses

Mesh Heading: Pharm. Action: Solvents
National Library of Medicine's Medical Subject Headings. 1-Octanol. MeSH Descriptor Data (MeSH, 2015). Available from, as of May 27, 2015: https://www.nlm.nih.gov/mesh/2014/mesh_browser/MBrowser.html
EXPL THER 1-Octanol (an 8-C alcohol currently used as a food-flavoring agent) is known to inhibit tremor in essential tremor (ET) animal models at a much lower dose than ethyl alcohol. The /study/ conducted a randomized, placebo-controlled pilot trial of a single oral dose of 1 mg/kg of 1-octanol in 12 patients with ET. No significant side effects or signs of intoxication were observed. 1-Octanol significantly decreased tremor amplitude for up to 90 minutes. The results suggest 1-octanol as a well-tolerated and safe potential treatment for ET.
Bushara KO et al; Neurology 62 (1): 122-4 (2004)

8 Food Additives and Ingredients

8.1 Food Additive Classes

Flavoring Agents
JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT;

8.2 FEMA Flavor Profile

Bitter Almond, Burnt Matches, Fat, Floral

8.3 FDA Substances Added to Food

Substance
Used for (Technical Effect)
FLAVORING AGENT OR ADJUVANT
FEMA Number
2800
GRAS Number
3
JECFA Flavor Number
97

8.4 Associated Foods

8.5 Evaluations of the Joint FAO / WHO Expert Committee on Food Additives - JECFA

1 of 4
Chemical Name
1-OCTANOL
Evaluation Year
1997
ADI
No safety concern at current levels of intake when used as a flavouring agent
Tox Monograph
2 of 4
Chemical Name
ALCOHOL C-8
Evaluation Year
1997
ADI
No safety concern at current levels of intake when used as a flavouring agent
Tox Monograph
3 of 4
Chemical Name
CAPRYL ALCOHOL
Evaluation Year
1997
ADI
No safety concern at current levels of intake when used as a flavouring agent
Tox Monograph
4 of 4
Chemical Name
OCTYL ALCOHOL
Evaluation Year
1997
ADI
No safety concern at current levels of intake when used as a flavouring agent
Tox Monograph

9 Agrochemical Information

9.1 Agrochemical Transformations

1-octanol is a known environmental transformation product of Pyridate.
S60 | SWISSPEST19 | Swiss Pesticides and Metabolites from Kiefer et al 2019 | DOI:10.5281/zenodo.3544759

10 Pharmacology and Biochemistry

10.1 MeSH Pharmacological Classification

Solvents
Liquids that dissolve other substances (solutes), generally solids, without any change in chemical composition, as, water containing sugar. (Grant and Hackh's Chemical Dictionary, 5th ed) (See all compounds classified as Solvents.)

10.2 Absorption, Distribution and Excretion

In vitro dermal flux in human skin (epidermis) was reported as 0.008 mg/sq cm/hr, suggesting a low rate of penetration.
Bingham, E.; Cohrssen, B.; Powell, C.H.; Patty's Toxicology Volumes 1-9 5th ed. John Wiley & Sons. New York, N.Y. (2001)., p. V6 470

10.3 Metabolism / Metabolites

The primary aliphatic alcohols undergo two general reactions in vivo, namely oxidation to carboxylic acids and direct conjugation with glucuronic acid. The first reaction proceeds with the intermediate formation of an aldehyde, and the carboxylic acid from the aldehyde may be either oxidized completely to carbon dioxide or excreted as such or combined with glucuronic acid as an ester glucuronide. The extent to which an alcohol undergoes the second reaction, i.e. direct conjugation to an ether glucuronide, appears to depend upon the speed of the first reaction. Alcohols which are rapidly oxidized form very little ether glucuronide unless given in high doses.
European Chemicals Bureau; IUCLID Dataset, 1-Octanol (111-87-5) (2000 CD-ROM edition). Available from, as of April 20, 2006: https://esis.jrc.ec.europa.eu/
The urinary metabolites of n-octane in Fischer 344 rats given the hydrocarbon by gavage included 2-octanol, 3-octanol, 5-oxohexanoic acid, and 6-oxoheptanoic acid. The sex of the animals influenced the relative amounts of metabolites formed. Analyses were performed by gas-liquid chromatography (GC) and gas-liquid chromatography/mass spectrometry (GC/MS). This is the first reported finding of keto acids in hydrocarbon oxidative metabolism. No kidney damage was found as a result of n-octane dosing although the 2,2,4-trimethylpentane (iso-octane) isomer does cause kidney lesions in male rats. /n-Octane/
Olson CT et al; Toxicol Lett 31 (2): 147-50 (1986)

10.4 Mechanism of Action

The effect of various alkanols on the central nervous system was studied by using rat brain synaptosomal membranes as an in vitro model. The activity of (Ca2+/Mg2+)ATPase and the membrane fluidity were determined. The n-alkanols exhibited an increased molar inhibition of the ATPase activity with an increase in the carbon chain length up to 1-octanol. 1-octanol and 1-decanol caused a biphasic effect on the ATPase activity depending on the alkanol concentration, whereas 1-dodecanol caused a stimulation of the ATPase activity. All alkanols studied caused an increased fluidity of the membrane ... /These/ results indicate that the effect of alkanols on the ATPase activity depends on changes in the border layer between the membrane and the surrounding medium and on a binding of the alkanols to the enzyme molecule ... The two-way effect of 1-octanol and 1-decanol and the stimulatory effect of 1-dodecanol indicate that more mechanisms are involved ... Changes in the membrane fluidity do not seem to be a prerequisite of the ATPase inhibition.
Edelfors S, Ravn-Jonsen A; Pharmacol Toxicol 67 (1): 56-60 (1990)
... Studies indicate that T-type calcium channels (T-channels) in the thalamus are cellular targets for general anesthetics. Here, we recorded T-currents and underlying low-threshold calcium spikes from neurons of nucleus reticularis thalami (nRT) in brain slices from young rats and investigated the mechanisms of their modulation by an anesthetic alcohol, 1-octanol. We found that 1-octanol inhibited native T-currents at subanesthetic concentrations with an IC(50) of approximately 4 muM. In contrast, 1-octanol was up to 30-fold less potent in inhibiting recombinant Ca(V)3.3 T-channels heterologously expressed in human embryonic kidney cells. Inhibition of both native and recombinant T-currents was accompanied by a hyperpolarizing shift in steady-state inactivation, indicating that 1-octanol stabilized inactive states of the channel. To explore the mechanisms underlying higher 1-octanol potency in inhibiting native nRT T-currents, we tested the effect of the protein kinase C (PKC) activator phorbol 12-myristate 13-acetate (PMA) and PKC inhibitors. We found that PMA caused a modest increase of T-current, whereas the inactive PMA analog 4alpha-PMA failed to affect T-current in nRT neurons. In contrast, 12-(2-cyanoethyl)-6,7,12,13-tetrahydro-13-methyl-5-oxo-5H-indolo(2,3-a)pyrrolo(3,4-c)-carbazole (Go 6976), an inhibitor of calcium-dependent PKC, decreased baseline T-current amplitude in nRT cells and abolished the effects of subsequently applied 1-octanol. The effects of 1-octanol were also abolished by chelation of intracellular calcium ions with 1,2-bis(2-aminophenoxy)ethane-N,N,N',N'-tetraacetic acid. Taken together, these results suggest that inhibition of calcium-dependent PKC signaling is a possible molecular substrate for modulation of T-channels in nRT neurons by 1-octanol.
Joksovic PM et al; Mol Pharmacol 77 (1): 87-94 (2010)

10.5 Human Metabolite Information

10.5.1 Tissue Locations

  • Adipose Tissue
  • Brain
  • Epidermis
  • Fibroblasts
  • Intestine
  • Placenta
  • Skeletal Muscle

10.5.2 Cellular Locations

  • Extracellular
  • Membrane

10.6 Biochemical Reactions

10.7 Transformations

11 Use and Manufacturing

11.1 Uses

EPA CPDat Chemical and Product Categories
The Chemical and Products Database, a resource for exposure-relevant data on chemicals in consumer products, Scientific Data, volume 5, Article number: 180125 (2018), DOI:10.1038/sdata.2018.125
Sources/Uses
Used in perfumery, cosmetics, shampoos, emulsifiers, detergents, and food flavors; Also used as a solvent (esters, coatings, lacquers, printing inks, textile additives, and pesticides), citric acid extractant, frothing agent, antifoaming agent in drilling muds, and growth inhibitor in tobacco production; [HSDB]
For 1-octanol (USEPA/OPP Pesticide Code: 079037) ACTIVE products with label matches. /SRP: Registered for use in the USA but approved pesticide uses may change periodically and so federal, state and local authorities must be consulted for currently approved uses./
National Pesticide Information Retrieval System's Database on 1-Octanol (111-87-5). Available from, as of April 24, 2015: https://npirspublic.ceris.purdue.edu/ppis/
... plant growth regulator ... of tobacco.
USEPA/Office of Prevention, Pesticides and Toxic Substances; Reregistration Eligibility Decision Document for Aliphatic Alcohols p.1, EPA 738-R-007-004 (March 2007). Available from, as of June 3, 2015: https://www.epa.gov/pesticides/reregistration/status.htm
Perfumery, cosmetics, organic synthesis, solvent manufacture of high-boiling esters, antifoaming agent, flavoring agent.
Lewis, R.J. Sr.; Hawley's Condensed Chemical Dictionary 15th Edition. John Wiley & Sons, Inc. New York, NY 2007., p. 920
Mixtures of 1-hexanol and 1-octanol serve as frothing agents (bubbling promoters) in flotation, e.g., of coal. Large amounts are added to aqueous drilling muds to prevent frothing during drilling for oil and gas.
Falbe J et al; Alcohols, Aliphatic. Ullmann's Encyclopedia of Industrial Chemistry 7th ed. (1999-2015). NY, NY: John Wiley & Sons. Online Posting Date: January 15, 2013
For more Uses (Complete) data for 1-OCTANOL (9 total), please visit the HSDB record page.

11.1.1 Use Classification

Food additives -> Flavoring Agents
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT; -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Cosmetics -> Viscosity controlling
S13 | EUCOSMETICS | Combined Inventory of Ingredients Employed in Cosmetic Products (2000) and Revised Inventory (2006) | DOI:10.5281/zenodo.2624118
Environmental transformation -> Pesticide transformation products (metabolite, successor)
S60 | SWISSPEST19 | Swiss Pesticides and Metabolites from Kiefer et al 2019 | DOI:10.5281/zenodo.3544759

11.1.2 Industry Uses

  • Lubricating agent
  • Wetting agent (non-aqueous)
  • Processing aids, not otherwise listed
  • Paint additives and coating additives not described by other categories
  • Adhesives and sealant chemicals
  • Surfactant (surface active agent)
  • Oxidizing/reducing agents
  • Viscosity adjustors
  • Not Known or Reasonably Ascertainable
  • Intermediate
  • Plasticizer
  • Odor agents
  • Other (specify)
  • Surface active agents

11.1.3 Consumer Uses

  • Adhesives and sealant chemicals
  • Oxidizing/reducing agents
  • Viscosity adjustors
  • Lubricating agent
  • Wetting agent (non-aqueous)
  • Processing aids, not otherwise listed
  • Other (specify)
  • Fragrance
  • Surface active agents
  • Not Known or Reasonably Ascertainable
  • Monomers

11.1.4 Household Products

Household & Commercial/Institutional Products

Information on 3 consumer products that contain Caprylic Alcohol in the following categories is provided:

• Auto Products

• Inside the Home

11.2 Methods of Manufacturing

Prepared from the esterified products of coconut oil, the methyl caprylate being reduced by sodium and alcohol.
O'Neil, M.J. (ed.). The Merck Index - An Encyclopedia of Chemicals, Drugs, and Biologicals. Cambridge, UK: Royal Society of Chemistry, 2013., p. 1256
By reduction of some caprylic esters such as methyl caprylate with sodium ethoxide.
Burdock, G.A. (ed.). Fenaroli's Handbook of Flavor Ingredients. 6th ed.Boca Raton, FL 2010, p. 1525
1-Octanol is manufactured by the Alfol process and from natural products.
Falbe J et al; Alcohols, Aliphatic. Ullmann's Encyclopedia of Industrial Chemistry 7th ed. (1999-2015). NY, NY: John Wiley & Sons. Online Posting Date: January 15, 2013
1-Octanol is made commercially by sodium reduction or high-pressure catalytic hydrogenation of the esters of naturally occurring caprylic acid or by oligomerization of ethylene using aluminum alkyl technology.
Bingham, E.; Cohrssen, B.; Powell, C.H.; Patty's Toxicology Volumes 1-9 5th ed. John Wiley & Sons. New York, N.Y. (2001)., p. 6:468
... Manufactured by the hydrodimerization of 1,3-butadiene, followed by catalytic hydrogenation of the resulting dienol, and distillation to produce n-octyl alcohol with a minimum purity of 99 percent.
21 CFR 172.864; U.S. National Archives and Records Administration's Electronic Code of Federal Regulations. Available from, as of June 21, 2006: https://www.ecfr.gov

11.3 Formulations / Preparations

Grades: Technical; chemically pure; pure; perfume, Food Chemical Codex.
Lewis, R.J. Sr.; Hawley's Condensed Chemical Dictionary 15th Edition. John Wiley & Sons, Inc. New York, NY 2007., p. 920
Royaltac-M (Macdermid Agricultural Solutions, Inc.): Active ingredient: lauryl alcohol 0.3%; 1-octanol 36.2%; 1-decanol 48.2%.
National Pesticide Information Retrieval System's Database on 1-Octanol (111-87-5). Available from, as of April 24, 2015: https://npirspublic.ceris.purdue.edu/ppis/
Off-Shoot-T (Macdermid Agricultural Solutions, Inc.): Active ingredient: lauryl alcohol 0.3%; 1-octanol 36.2%; 1-decanol 48.2%.
National Pesticide Information Retrieval System's Database on 1-Octanol (111-87-5). Available from, as of April 24, 2015: https://npirspublic.ceris.purdue.edu/ppis/
C8-C10 Fatty Alcohol Technical (Macdermid Agricultural Solutions, Inc.): Active ingredient: lauryl alcohol 0.3%; 1-octanol 42.6%; 1-decanol 56.7%.
National Pesticide Information Retrieval System's Database on 1-Octanol (111-87-5). Available from, as of April 24, 2015: https://npirspublic.ceris.purdue.edu/ppis/
For more Formulations/Preparations (Complete) data for 1-OCTANOL (14 total), please visit the HSDB record page.

11.4 U.S. Production

Aggregated Product Volume

2019: 20,000,000 lb - <100,000,000 lb

2018: 20,000,000 lb - <100,000,000 lb

2017: 20,000,000 lb - <100,000,000 lb

2016: 20,000,000 lb - <100,000,000 lb

(1984) 1.28X10+11 G /ALCOHOLS C11 OR LOWER/
USITC. SYN ORG CHEM-U.S. PROD/SALES 1984 p.256
(1986) >10 million-50 million pounds
US EPA; Non-confidential Production Volume Information Submitted by Companies for Chemicals Under the 1986-2002 Inventory Update Rule (IUR). 1-Octanol (111-87-5). Available from, as of May 16, 2006: https://www.epa.gov/oppt/iur/tools/data/2002-vol.html
(1990) >10 million-50 million pounds
US EPA; Non-confidential Production Volume Information Submitted by Companies for Chemicals Under the 1986-2002 Inventory Update Rule (IUR). 1-Octanol (111-87-5). Available from, as of May 16, 2006: https://www.epa.gov/oppt/iur/tools/data/2002-vol.html
(1994) >10 million-50 million pounds
US EPA; Non-confidential Production Volume Information Submitted by Companies for Chemicals Under the 1986-2002 Inventory Update Rule (IUR). 1-Octanol (111-87-5). Available from, as of May 16, 2006: https://www.epa.gov/oppt/iur/tools/data/2002-vol.html
For more U.S. Production (Complete) data for 1-OCTANOL (9 total), please visit the HSDB record page.

11.5 U.S. Imports

(1984) 9.42X10+9 G /OCTYL ALCOHOLS/
BUREAU OF THE CENSUS. U.S. IMPORTS FOR CONSUMPTION AND GENERAL IMPORTS 1984 p.1-360

11.6 General Manufacturing Information

Industry Processing Sectors
  • Wholesale and Retail Trade
  • Not Known or Reasonably Ascertainable
  • Plastics Material and Resin Manufacturing
  • All Other Basic Organic Chemical Manufacturing
  • Oil and Gas Drilling, Extraction, and Support activities
  • Agriculture, Forestry, Fishing and Hunting
  • Paint and Coating Manufacturing
  • All Other Chemical Product and Preparation Manufacturing
  • Plastics Product Manufacturing
EPA TSCA Commercial Activity Status
1-Octanol: ACTIVE
The single product listed under PC code 079037, although listed as 1-octanol, is also in fact a mixture of 1-octanol and 1-decanol. The earliest registered label for use of aliphatic alcohols for tobacco sucker control included in the Agency's Pesticide Product Label System (PPLS) was issued to Uniroyal in 1964.
USEPA/Office of Prevention, Pesticides and Toxic Substances; Reregistration Eligibility Decision Document for Aliphatic Alcohols p.1, EPA 738-R-007-004 (March 2007). Available from, as of June 3, 2015: https://www.epa.gov/pesticides/reregistration/status.htm
In industrial practice, the term octyl alcohol has been used for both 1-octanol and 2-ethylhexanol. The latter is also sometimes called isooctanol. The term capryl alcohol has been used for both 1-octanol and 2-octanol.
Lewis, R.J. Sr.; Hawley's Condensed Chemical Dictionary 15th Edition. John Wiley & Sons, Inc. New York, NY 2007., p. 920

12 Safety and Hazards

12.1 Hazards Identification

12.1.1 GHS Classification

1 of 6
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Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes

P264+P265, P280, P305+P351+P338, and P337+P317

(The corresponding statement to each P-code can be found at the GHS Classification page.)

ECHA C&L Notifications Summary

Aggregated GHS information provided per 9 reports by companies from 1 notifications to the ECHA C&L Inventory.

Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown.

12.1.2 Hazard Classes and Categories

Eye Irrit. 2 (100%)

Acute Tox. 4 (15.8%)

Acute Tox. 4 (15.8%)

Skin Irrit. 2 (23.8%)

Eye Irrit. 2A (98.7%)

Aquatic Chronic 3 (14.7%)

12.1.3 NFPA Hazard Classification

NFPA 704 Diamond
1-2-0
NFPA Health Rating
1 - Materials that, under emergency conditions, can cause significant irritation.
NFPA Fire Rating
2 - Materials that must be moderately heated or exposed to relatively high ambient temperatures before ignition can occur. Materials would not under normal conditions form hazardous atmospheres with air, but under high ambient temperatures or under moderate heating could release vapor in sufficient quantities to produce hazardous atmospheres with air.
NFPA Instability Rating
0 - Materials that in themselves are normally stable, even under fire conditions.

12.1.4 Health Hazards

Irritates skin and eyes. (USCG, 1999)
U.S. Coast Guard. 1999. Chemical Hazard Response Information System (CHRIS) - Hazardous Chemical Data. Commandant Instruction 16465.12C. Washington, D.C.: U.S. Government Printing Office.

12.1.5 Fire Hazards

Combustible. Above 81 °C explosive vapour/air mixtures may be formed.

12.1.6 Hazards Summary

A skin and eye irritant; [CAMEO] Inhalation of high concentrations can cause CNS depression; [CHEMINFO] An eye and respiratory tract irritant; A mild skin irritant; [ICSC] An irritant; May cause CNS depression; Targets kidneys, nerves, and liver; [MSDSonline]

12.1.7 Fire Potential

Combustible liquid when exposed to heat or flame...
Lewis, R.J. Sr. (ed) Sax's Dangerous Properties of Industrial Materials. 11th Edition. Wiley-Interscience, Wiley & Sons, Inc. Hoboken, NJ. 2004., p. 2767

12.1.8 Skin, Eye, and Respiratory Irritations

Octanol ... has caused transient injury of corneal epithelium, with recovery in 48 hr.
Grant, W.M. Toxicology of the Eye. 3rd ed. Springfield, IL: Charles C. Thomas Publisher, 1986., p. 672

12.2 Safety and Hazard Properties

12.2.1 Critical Temperature & Pressure

Critical temperature: 651 K; critical pressure: 2.80 MPa
Haynes, W.M. (ed.). CRC Handbook of Chemistry and Physics. 95th Edition. CRC Press LLC, Boca Raton: FL 2014-2015, p. 6-70

12.2.2 Explosive Limits and Potential

Lower explosion limit: 0.8 %(V)
Sigma-Aldrich; Material Safety Data Sheet for 1-Octanol. Product Number: 297887, Version 4.9 (Revision Date 03/03/2015). Available from, as of May 4, 2015: https://www.sigmaaldrich.com/safety-center.html
Explosive limits , vol% in air: 0.2-30

12.3 First Aid Measures

Inhalation First Aid
Fresh air, rest.
Skin First Aid
Rinse and then wash skin with water and soap.
Eye First Aid
First rinse with plenty of water for several minutes (remove contact lenses if easily possible), then refer for medical attention.
Ingestion First Aid
Rinse mouth. Do NOT induce vomiting. Give one or two glasses of water to drink.

12.3.1 First Aid

Flush with copious amounts of water. (USCG, 1999)
U.S. Coast Guard. 1999. Chemical Hazard Response Information System (CHRIS) - Hazardous Chemical Data. Commandant Instruction 16465.12C. Washington, D.C.: U.S. Government Printing Office.

12.4 Fire Fighting

Fire Extinguishing Agents: Foam, carbon dioxide, or dry chemical (USCG, 1999)
U.S. Coast Guard. 1999. Chemical Hazard Response Information System (CHRIS) - Hazardous Chemical Data. Commandant Instruction 16465.12C. Washington, D.C.: U.S. Government Printing Office.
Use alcohol-resistant foam, dry powder, carbon dioxide. In case of fire: keep drums, etc., cool by spraying with water.

12.4.1 Fire Fighting Procedures

Suitable extinguishing media: Use water spray, alcohol-resistant foam, dry chemical or carbon dioxide.
Sigma-Aldrich; Material Safety Data Sheet for 1-Octanol. Product Number: 297887, Version 4.9 (Revision Date 03/03/2015). Available from, as of May 4, 2015: https://www.sigmaaldrich.com/safety-center.html
Advice for firefighters: Wear self-contained breathing apparatus for firefighting if necessary.
Sigma-Aldrich; Material Safety Data Sheet for 1-Octanol. Product Number: 297887, Version 4.9 (Revision Date 03/03/2015). Available from, as of May 4, 2015: https://www.sigmaaldrich.com/safety-center.html
To fight fire use water foam, fog, alcohol foam, dry chemical, carbon dioxide.
Lewis, R.J. Sr. (ed) Sax's Dangerous Properties of Industrial Materials. 11th Edition. Wiley-Interscience, Wiley & Sons, Inc. Hoboken, NJ. 2004., p. 2767

12.5 Accidental Release Measures

12.5.1 Spillage Disposal

Personal protection: filter respirator for organic gases and vapours adapted to the airborne concentration of the substance. Collect leaking and spilled liquid in covered containers as far as possible. Absorb remaining liquid in sand or inert absorbent. Then store and dispose of according to local regulations. Do NOT let this chemical enter the environment.

12.5.2 Cleanup Methods

Personal precautions, protective equipment and emergency procedures: Use personal protective equipment. Avoid breathing vapors, mist or gas. Ensure adequate ventilation. Remove all sources of ignition. Beware of vapors accumulating to form explosive concentrations. Vapors can accumulate in low areas.; Environmental precautions: Prevent further leakage or spillage if safe to do so. Do not let product enter drains. Discharge into the environment must be avoided.; Methods and materials for containment and cleaning up Contain spillage, and then collect with an electrically protected vacuum cleaner or by wet-brushing and place in container for disposal according to local regulations. Keep in suitable, closed containers for disposal.
Sigma-Aldrich; Material Safety Data Sheet for 1-Octanol. Product Number: 297887, Version 4.9 (Revision Date 03/03/2015). Available from, as of May 4, 2015: https://www.sigmaaldrich.com/safety-center.html
Collect leaking liquid in covered containers. Absorb remaining liquid in sand or inert absorbent and remove to safe place. Do NOT let this chemical enter the environment.
IPCS, CEC; International Chemical Safety Card on 1-Octanol. (October 2002). Available from, as of April 20, 2006: https://www.inchem.org/documents/icsc/icsc/eics1030.htm
AEROBIC: A number of aerobic biological screening studies, which utilized settled waste water, sewage, or activated sludge for inocula, have demonstrated that 1-octanol is readily biodegradable(1-8). Five day BOD tests show BODTs of 33(1), 37(2) and 62.4%(3). A ring test involving 14 laboratories found a mean degradation of 85% in 28 day test(4). A study which measured theoretical carbon dioxide evolved revealed 71% ultimate degradation of 1-octanol after an inoculation with activated sludge, in the dark, at 20 degrees C for 7 days(5). Other screening test data yielded a half-life of 22 hours(SRC) based on a first order biodegradation rate of 0.0313/hr(6) for 1-octanol.
(1) Dore M et al; Trib Cebedeau 28: 3-11 (1975)
(2) Heukelekian H, Rand MC; J Water Pollut Control Assoc 29: 1040-53 (1955)
(3) Wagner R; Vom Wasser 42: 271-305 (1974)
(4) Battersby NS; Chemosphere 34: 1813-22 (1997)
(5) Struijs J, Stoltenkamp J; Ecotox Environ Safety 19: 204-11 (1990)
(6) Yonezawa Y et al; Kogai Shigen Kenkyusho Iho 11: 77-82 (1981)
(7) Yonezawa Y, Urushigawa Y; Chemosphere 8: 139-42 (1979)
(8) Rorije E et al; Environ Toxicol Chem 17: 1943-50 (1998)
ANAEROBIC: 1-Octanol was completely removed and lost 75% of the starting material during 49(1) and 56(2) day anaerobic acclimated studies.
(1) Shelton DR, Tiedje JM; Development of Tests for Determining Anaerobic Biodegradation Potential USEPA 560/5-81-013 (NTIS PB84-166495) pp. 92 (1981)
(2) Shelton DR, Tiedje JM; Appl Environ Microbiol 47: 850-7 (1981)

12.5.3 Disposal Methods

SRP: Recycle any unused portion of the material for its approved use or return it to the manufacturer or supplier. Ultimate disposal of the chemical must consider: the material's impact on air quality; potential migration in air, soil or water; effects on animal, aquatic and plant life; and conformance with environmental and public health regulations. If it is possible or reasonable use an alternative chemical product with less inherent propensity for occupational harm/injury/toxicity or environmental contamination.
The following wastewater treatment technologies have been investigated for octanol: Concentration process; Biological treatment.
USEPA; Management of Hazardous Waste Leachate, EPA Contract No.68-03-2766 p.E-27 (1982)
The following wastewater treatment technologies have been investigated for octanol: Concentration process: Activated carbon.
USEPA; Management of Hazardous Waste Leachate, EPA Contract No.68-03-2766 p.E-127 (1982)
The following wastewater treatment technologies have been investigated for octanol: Concentration process: Resin adsorption.
USEPA; Management of Hazardous Waste Leachate, EPA Contract No.68-03-2766 p.E-182 (1982)

12.5.4 Preventive Measures

Appropriate engineering controls: Handle in accordance with good industrial hygiene and safety practice. Wash hands before breaks and at the end of workday.
Sigma-Aldrich; Material Safety Data Sheet for 1-Octanol. Product Number: 297887, Version 4.9 (Revision Date 03/03/2015). Available from, as of May 4, 2015: https://www.sigmaaldrich.com/safety-center.html
Precautions for safe handling: Avoid contact with skin and eyes. Avoid inhalation of vapor or mist. Keep away from sources of ignition - No smoking. Take measures to prevent the build up of electrostatic charge.
Sigma-Aldrich; Material Safety Data Sheet for 1-Octanol. Product Number: 297887, Version 4.9 (Revision Date 03/03/2015). Available from, as of May 4, 2015: https://www.sigmaaldrich.com/safety-center.html

12.6 Handling and Storage

12.6.1 Safe Storage

Separated from strong oxidants.

12.6.2 Storage Conditions

Conditions for safe storage, including any incompatibilities: Keep container tightly closed in a dry and well-ventilated place. Storage class (TRGS 510): Combustible liquids
Sigma-Aldrich; Material Safety Data Sheet for 1-Octanol. Product Number: 297887, Version 4.9 (Revision Date 03/03/2015). Available from, as of May 4, 2015: https://www.sigmaaldrich.com/safety-center.html
Separated from strong oxidants.
IPCS, CEC; International Chemical Safety Card on 1-Octanol. (October 2002). Available from, as of April 20, 2006: https://www.inchem.org/documents/icsc/icsc/eics1030.htm

12.7 Exposure Control and Personal Protection

Maximum Allowable Concentration (MAK)
10.0 [ppm]

12.7.1 Occupational Exposure Limits (OEL)

MAK (Maximale Arbeitsplatz Konzentration)
54 mg/m

12.7.2 Emergency Response Planning Guidelines

ERPG-1: 5 ppm - one hour exposure limit: 1 = mild transient health effects or objectionable odor [AIHA]

ERPG-2: 20 ppm - one hour exposure limit: 2 = impaired ability to take protective action [AIHA]

ERPG-3: 150 ppm - one hour exposure limit: 3 = life threatening health effects [AIHA]

12.7.3 Other Standards Regulations and Guidelines

Workplace Environmental Exposure Level (WEEL): 8-hr Time-weighted Average (TWA) 50 ppm. Last Revised: 2005.
Toxicology Excellence for Risk Assessment; Occupational Alliance for Risk Science - Workplace Environmental Exposure Levels. Octanol, 1- (111-87-5). Available from, as of April 23, 2015: https://www.tera.org/OARS/WEEL.html
Emergency Response Planning Guidlines (ERPGs) for 1-octanol:
ERPG / LEL
ERPG-1: The maximum airborne concentration below which it is believed nearly all individuals could be exposed for up to 1 hour without experiencing more than mild, transient adverse health effects or without perceiving a clearly defined objectionable odor.
Airborne Concentration
5 ppm
Notations
Odor should be detectable near ERPG-1
ERPG / LEL
ERPG-2: The maximum airborne concentration below which it is believed nearly all individuals could be exposed for up to 1 hour without experiencing or developing irreversible or other serious health effects or symptoms that could impair an individual's ability to take protective action.
Airborne Concentration
20 ppm
ERPG / LEL
ERPG-3: The maximum airborne concentration below which it is believed nearly all individuals could be exposed for up to 1 hour without experiencing or developing life-threatening health effects.
Airborne Concentration
150 ppm
ERPG / LEL
LEL (Lower Explosive Limit): The minimum concentration in air of a flammable gas or vapor at which ignition can occur.
Airborne Concentration
No Data
Notations
No Data
2015 Emergency Response Planning Guidelines (ERPG) & Workplace Exposure Level (WEEL). American Industrial Hygiene Association, Falls Church, VA 2015, p. 28

12.7.4 Inhalation Risk

A harmful contamination of the air will be reached rather slowly on evaporation of this substance at 20 °C.

12.7.5 Effects of Short Term Exposure

The substance is irritating to the eyes and respiratory tract. The substance is mildly irritating to the skin. If this liquid is swallowed, aspiration into the lungs may result in chemical pneumonitis.

12.7.6 Effects of Long Term Exposure

The substance defats the skin, which may cause dryness or cracking.

12.7.7 Allowable Tolerances

Residues of n-octyl alcohol are exempted from the requirement of a tolerance when used in accordance with good agricultural practice as inert (or occasionally active) ingredients in pesticide formulations applied to growing crops or to raw agricultural commodities after harvest. Use: solvent or cosolvent.
40 CFR 180.910 (USEPA); U.S. National Archives and Records Administration's Electronic Code of Federal Regulations. Available from, as of April 20, 2015: https://www.ecfr.gov

12.7.8 Personal Protective Equipment (PPE)

Skin protection: Handle with gloves.
Sigma-Aldrich; Material Safety Data Sheet for 1-Octanol. Product Number: 297887, Version 4.9 (Revision Date 03/03/2015). Available from, as of May 4, 2015: https://www.sigmaaldrich.com/safety-center.html
Eye/face protection: Safety glasses with side-shields conforming to EN166 Use equipment for eye protection tested and approved under appropriate government standards such as NIOSH (US) or EN 166(EU).
Sigma-Aldrich; Material Safety Data Sheet for 1-Octanol. Product Number: 297887, Version 4.9 (Revision Date 03/03/2015). Available from, as of May 4, 2015: https://www.sigmaaldrich.com/safety-center.html
Extra personal protection: filter respirator for organic gases and vapors.
IPCS, CEC; International Chemical Safety Card on 1-Octanol. (October 2002). Available from, as of April 20, 2006: https://www.inchem.org/documents/icsc/icsc/eics1030.htm

12.7.9 Preventions

Fire Prevention
NO open flames. Above 81 °C use a closed system and ventilation.
Inhalation Prevention
Use ventilation, local exhaust or breathing protection.
Skin Prevention
Protective gloves.
Eye Prevention
Wear safety goggles.
Ingestion Prevention
Do not eat, drink, or smoke during work.

12.8 Stability and Reactivity

12.8.1 Air and Water Reactions

Insoluble in water.

12.8.2 Reactive Group

Alcohols and Polyols

12.8.3 Reactivity Profile

Attacks plastics [Handling Chemicals Safely 1980. p. 236]. Acetyl bromide reacts violently with alcohols or water [Merck 11th ed. 1989]. Mixtures of alcohols with concentrated sulfuric acid and strong hydrogen peroxide can cause explosions. Example: an explosion will occur if dimethylbenzylcarbinol is added to 90% hydrogen peroxide then acidified with concentrated sulfuric acid. Mixtures of ethyl alcohol with concentrated hydrogen peroxide form powerful explosives. Mixtures of hydrogen peroxide and 1-phenyl-2-methyl propyl alcohol tend to explode if acidified with 70% sulfuric acid [Chem. Eng. News 45(43):73. 1967; J, Org. Chem. 28:1893. 1963]. Alkyl hypochlorites are violently explosive. They are readily obtained by reacting hypochlorous acid and alcohols either in aqueous solution or mixed aqueous-carbon tetrachloride solutions. Chlorine plus alcohols would similarly yield alkyl hypochlorites. They decompose in the cold and explode on exposure to sunlight or heat. Tertiary hypochlorites are less unstable than secondary or primary hypochlorites [NFPA 491 M. 1991]. Base-catalysed reactions of isocyanates with alcohols should be carried out in inert solvents. Such reactions in the absence of solvents often occur with explosive violence [Wischmeyer 1969].

12.8.4 Hazardous Reactivities and Incompatibilities

Can react with oxidizing materials.
Lewis, R.J. Sr. (ed) Sax's Dangerous Properties of Industrial Materials. 11th Edition. Wiley-Interscience, Wiley & Sons, Inc. Hoboken, NJ. 2004., p. 2767

12.9 Regulatory Information

The Australian Inventory of Industrial Chemicals
Chemical: 1-Octanol
REACH Registered Substance
New Zealand EPA Inventory of Chemical Status
1-Octanol: Does not have an individual approval but may be used under an appropriate group standard

12.9.1 FIFRA Requirements

Section 4(g)(2)(A) of FIFRA calls for the Agency to determine, after submission of relevant data concerning an active ingredient, whether or not products containing the active ingredient are eligible for reregistration. The Agency has previously identified and required the submission of the generic (i.e., active ingredient-specific) data required to support reregistration of products containing aliphatic alcohols as an active ingredient. The Agency has completed its review of these generic data, and has determined that the data are sufficient to support reregistration of all products containing aliphatic alcohols (C6 - C16). The Agency has completed its assessment of the human health and ecological risks associated with the use of pesticide products containing aliphatic alcohols (C6 - C16). The Agency has determined that aliphatic alcohol-containing products are eligible for reregistration provided that label amendments are made as outlined in Chapter V. ... The Agency has identified eye-irritation concerns that warrant specific label language concerning personal protective equipment (PPE) and the length of restricted-entry intervals after application for tobacco uses of the aliphatic alcohols (C6 - C16). If all changes outlined in this document are incorporated into the product labels, the eye-irritation concerns will have been mitigated. Should a registrant fail to implement any of the reregistration requirements identified in this document, the Agency may take regulatory action to address these concerns.
USEPA/Office of Prevention, Pesticides and Toxic Substances; Reregistration Eligibility Decision Document for Aliphatic Alcohols p.14, EPA 738-R-007-004 (March 2007). Available from, as of June 3, 2015: https://www.epa.gov/pesticides/reregistration/status.htm
As the federal pesticide law FIFRA directs, EPA is conducting a comprehensive review of older pesticides to consider their health and environmental effects and make decisions about their continued use. Under this pesticide reregistration program, EPA examines newer health and safety data for pesticide active ingredients initially registered before November 1, 1984, and determines whether the use of the pesticide does not pose unreasonable risk in accordance to newer safety standards, such as those described in the Food Quality Protection Act of 1996. Pesticides for which EPA had not issued Registration Standards prior to the effective date of FIFRA '88 were divided into three lists based upon their potential for human exposure and other factors, with List B containing pesticides of greater concern than those on List C, and with List C containing pesticides of greater concern than those on List D. Octanol is found on List D. Case No: 4004; Pesticide type: insecticide, herbicide; Case Status: OPP is reviewing data from the pesticide's producers regarding its human health and/or environmental effects, or OPP is determining the pesticide's eligibility for reregistration and developing the RED document.; Active ingredient (AI): octanol; AI Status: The active ingredient is no longer contained in any registered products. Thus, we characterize it as "cancelled."
United States Environmental Protection Agency/ Prevention, Pesticides and Toxic Substances; Status of Pesticides in Registration, Reregistration, and Special Review. (1998) EPA 738-R-98-002, p. 292
Residues of n-octyl alcohol are exempted from the requirement of a tolerance when used in accordance with good agricultural practice as inert (or occasionally active) ingredients in pesticide formulations applied to growing crops or to raw agricultural commodities after harvest. Use: solvent or cosolvent.
40 CFR 180.910 (USEPA); U.S. National Archives and Records Administration's Electronic Code of Federal Regulations. Available from, as of April 20, 2015: https://www.ecfr.gov

12.9.2 FDA Requirements

1-Octanol is a food additive permitted for direct addition to food for human consumption as a synthetic flavoring substance and adjuvant in accordance with the following conditions: a) they are used in the minimum quantity required to produce their intended effect, and otherwise in accordance with all the principles of good manufacturing practice, and b) they consist of one or more of the following, used alone or in combination with flavoring substances and adjuvants generally recognized as safe in food, prior-sanctioned for such use, or regulated by an appropriate section in this part.
21 CFR 172.515 (USFDA); U.S. National Archives and Records Administration's Electronic Code of Federal Regulations. Available from, as of April 20, 2015: https://www.ecfr.gov
Octyl alcohol is an indirect food additive for use only as a component of adhesives.
21 CFR 175.105 (USFDA); U.S. National Archives and Records Administration's Electronic Code of Federal Regulations. Available from, as of April 20, 2015: https://www.ecfr.gov

12.10 Other Safety Information

Chemical Assessment

IMAP assessments - Primary aliphatic alcohols (C7, C8): Human health tier II assessment

IMAP assessments - 1-Octanol: Environment tier I assessment

12.10.1 Other Hazardous Reactions

Special hazards arising from the substance or mixture: Carbon oxides
Sigma-Aldrich; Material Safety Data Sheet for 1-Octanol. Product Number: 297887, Version 4.9 (Revision Date 03/03/2015). Available from, as of May 4, 2015: https://www.sigmaaldrich.com/safety-center.html

12.10.2 Special Reports

USEPA/Office of Prevention, Pesticides and Toxic Substances; Reregistration Eligibility Decision Document - Aliphatic Alcohols, EPA 738-R-07-004 (March 2007). The RED summarizes the risk assessment conclusions and outlines any risk reduction measures necessary for the pesticide to continue to be registered in the U.S.[Available from, as of June 2, 2015: http://www.epa.gov/pesticides/reregistration/status.htm]

13 Toxicity

13.1 Toxicological Information

13.1.1 Toxicity Summary

IDENTIFICATION AND USE: 1-Octanol is a colorless liquid used in the determination of partition coefficients, perfumery, cosmetics, organic synthesis, solvent manufacture of high-boiling esters, antifoaming agent, and as a flavoring agent. 1-octanol is registered for pesticide use in the USA but approved pesticide uses may change periodically and so federal, state and local authorities must be consulted for currently approved uses. It has been used as experimental medication to treat tremor in patients. HUMAN EXPOSURE AND TOXICITY: In a human patch test, 1-octanol in 2% petrolatum was neither a skin irritant nor a skin sensitizer. Octanol has caused transient injury of corneal epithelium, with recovery in 48 hr. Common signs of exposure to 1-octanol are CNS: headache, muscle weakness, giddiness, ataxia, confusion, delirium, coma. Gastrointestinal: nausea, vomiting, diarrhea (odor of the alcohol in excreta). Irritation of skin, eyes, throat from vapor or liquid with cough and dyspnea. The annoying odor of 1-octanol may mask sensory irritation and prevent subjects with enhanced chemical sensitivity from concentrating on performance in a demanding task. ANIMAL STUDIES: 1-Octanol was slightly irritating to the skin of rabbits and is considered an eye irritant using the EU criteria. n-Octanol (0.55 g/kg) produced the largest decrease in body temperature. No evidence of tumors in the lung adenoma study in which mice were injected intraperitoneally with 100 and 500 mg/kg 1-octanol three times a week for 8 weeks. Studies indicate that T-type calcium channels (T-channels) in the thalamus are cellular targets for general anesthetics. The study recorded T-currents and underlying low-threshold calcium spikes from neurons of nucleus reticularis thalami (nRT) in brain slices from young rats and investigated the mechanisms of their modulation by an anesthetic alcohol, 1-octanol. 1-Octanol inhibited native T-currents at subanesthetic concentrations with an IC(50) of approximately 4 uM. Inhibition of both native and recombinant T-currents was accompanied by a hyperpolarizing shift in steady-state inactivation, indicating that 1-octanol stabilized inactive states of the channel. In developmental studies in rats no treatment-related effects were observed in pregnant females, including frequency of resorptions, fetal weights, or skeletal/visceral malformations. 1-Octanol was negative in an Ames Salmonella assay with strains Ta 98, TA 100, TA 1535, TA 1537, and TA 1538 at concentrations ranging from 4 to 2500 ug/plate with and without metabolic activation.

13.1.2 USGS Health-Based Screening Levels for Evaluating Water-Quality

Chemical
1-Octanol
Chemical Classes
Volatile Organic Compound (VOC)
Reference
Smith, C.D. and Nowell, L.H., 2024. Health-Based Screening Levels for evaluating water-quality data (3rd ed.). DOI:10.5066/F71C1TWP

13.1.3 Exposure Routes

The substance can be absorbed into the body by inhalation and by ingestion.

13.1.4 Symptoms

Inhalation Exposure
Cough. Sore throat.
Skin Exposure
Dry skin.
Eye Exposure
Redness. Pain.
Ingestion Exposure
Burning sensation.

13.1.5 Adverse Effects

Neurotoxin - Acute solvent syndrome

Occupational hepatotoxin - Secondary hepatotoxins: the potential for toxic effect in the occupational setting is based on cases of poisoning by human ingestion or animal experimentation.

13.1.6 Acute Effects

13.1.7 Toxicity Data

LCLo (rat) = 5,600 mg/m3/4h

13.1.8 Interactions

... Whether 1-octanol (OCT) could inhibit Ethanol (ETOH) toxicity in cultured whole mouse embryos /was studied/. Embryos (3 to 5 somites) were cultured for 6 hours in the absence and presence of alcohols and transferred to control medium for an additional 20 hours. Somite pairs were counted after a total of 26 hours in culture ... Treatment with 3 uM OCT did not produce a delay in embryonic development, whereas 10 uM and 50 uM OCT caused increasing toxicity. Embryos cultured for 6 hours with 100 mM ETOH showed markedly delayed in vitro development (13.8 + or - 0.7 somite pairs after 26 hours, n = 15) as compared with control embryos (19.6 + or - 0.6 somite pairs, n = 5). The toxicity of 100 mM ETOH was significantly reduced by co-incubation with 3 uM OCT (16.9 + or - 0.6 somite pairs; n = 23, p less than 0.002). All of the control embryos and 60.9% of the ethanol/octanol-treated embryos had greater than or equal to 17 somite pairs; in contrast, only 13.4% of the embryos treated with ethanol alone had greater than or equal to 17 somite pairs. Conversely, while 33.3% of the embryos treated with ethanol alone had less than or equal to 12 somite pairs, none of the control embryos and only 4.3% of the embryos treated with ethanol plus octanol were this small.
Chen SY et al; Alchol Clin Exp REs 24 (Suppl.): 34A (2000)

13.1.9 Antidote and Emergency Treatment

Immediate first aid: Ensure that adequate decontamination has been carried out. If patient is not breathing, start artificial respiration, preferably with a demand-valve resuscitator, bag-valve-mask device, or pocket mask, as trained. Perform CPR as necessary. Immediately flush contaminated eyes with gently flowing water. Do not induce vomiting. If vomiting occurs, lean patient forward or place on left side (head-down position, if possible) to maintain an open airway and prevent aspiration. Keep patient quiet and maintain normal body temperature. Obtain medical attention. /Higher alcohols (>3 carbons) and related compounds/
Currance, P.L. Clements, B., Bronstein, A.C. (Eds).; Emergency Care For Hazardous Materials Exposure. 3rd revised edition, Elsevier Mosby, St. Louis, MO 2007, p. 232
Basic Treatment: Establish a patent airway (oropharyngeal or nasopharyngeal airway, if needed). Suction if necessary. Watch for signs of respiratory insufficiency and assist ventilations if necessary. Administer oxygen by nonrebreather mask at 10 to 15 L/min. Monitor for shock and treat if necessary ... . Monitor for pulmonary edema and treat if necessary ... . Anticipate seizures and treat if necessary ... . For eye contamination, flush eyes immediately with water. Irrigate each eye continuously with 0.9% saline (NS) during transport ... . Do not use emetics. For ingestion, rinse mouth and administer 5 mL/kg up to 200 mL of water for dilution if the patient can swallow, has a strong gag reflex, and does not drool. Administer activated charcoal ... . /Higher alcohols (>3 carbons) and related compounds/
Currance, P.L. Clements, B., Bronstein, A.C. (Eds).; Emergency Care For Hazardous Materials Exposure. 3rd revised edition, Elsevier Mosby, St. Louis, MO 2007, p. 232-3
Advanced Treatment: Consider orotracheal or nasotracheal intubation for airway control in the patient who is unconscious, has severe pulmonary edema, or is in severe respiratory distress. Positive-pressure ventilation techniques, with a bag-valve-mask device, may be beneficial. Consider drug therapy for pulmonary edema ... . Monitor cardiac rhythm and treat arrhythmias as necessary ... . Start IV administration of D5W /SRP: "To keep open", minimal flow rate/. Use 0.9% saline (NS) or lactated Ringer's (LR) if signs of hypovolemia are present. For hypotension with signs of hypovolemia, administer fluid cautiously. Consider vasopressors if patient is hypotensive with a normal fluid volume. Watch for signs of fluid overload ... . Monitor for signs of hypoglycemia (decreased LOC, tachycardia, pallor, dilated pupils, diaphoresis, and/or dextrose strip or glucometer readings below 50 mg) and administer 50% dextrose if necessary ... . Treat seizures with diazepam or lorazepam ... . Use proparacaine hydrochloride to assist eye irrigation ... . /Higher alcohols (>3 carbons) and related compounds/
Currance, P.L. Clements, B., Bronstein, A.C. (Eds).; Emergency Care For Hazardous Materials Exposure. 3rd revised edition, Elsevier Mosby, St. Louis, MO 2007, p. 233
Emergency and supportive measures. 1. General. Provide basic supportive care for all symptomatic patients. Maintain an open airway and assist ventilation if necessary. Administer supplemental oxygen. Monitor arterial blood gases or oximetry, chest radiographs, and ECG and admit symptomatic patients to an intensive care setting. Use epinephrine and other beta-adrenergic medications with caution in patients with significant hydrocarbon intoxication because arrhythmias may be induced. 2. Pulmonary aspiration. Patients who remain completely asymptomatic after 4-6 hours of observation may be discharged. In contrast, if the patient is coughing on arrival, aspiration probably has occurred. Administer supplemental oxygen and treat bronchospasm and hypoxia if they occur. Do not use steroids or prophylactic antibiotics. 3. Ingestion. In the vast majority of accidental childhood ingestions, less than 5-10 mL is actually swallowed and systemic toxicity is rare. Treatment is primarily supportive. Injection. For injections into the fingertip or hand, especially those involving a high-pressure paint gun, consult with a plastic or hand surgeon immediately, as prompt wide exposure, irrigation, and debridement are often required. /Hydrocarbons/
OLSON, K.R. (Ed). Poisoning and Drug Overdose, Sixth Edition. McGraw-Hill, New York, NY 2012, p. 237
For more Antidote and Emergency Treatment (Complete) data for 1-OCTANOL (7 total), please visit the HSDB record page.

13.1.10 Human Toxicity Excerpts

/HUMAN EXPOSURE STUDIES/ The study examined acute neurobehavioral effects provoked by controlled exposure to 1-octanol and isopropanol among male volunteers. In a 29 cu m exposure laboratory, 24 male students (mean age 25.8 years) were exposed to 1-octanol and isopropanol. Each substance was used in two concentrations (0.1 and 6.4 ppm for 1-octanol; 34.9 and 189.9 ppm for isopropanol:). In a crossover design, each subject was exposed for 4 hours to the conditions. Twelve subjects reported enhanced chemical sensitivity; the other 12 were age-matched controls. At the onset and end of the exposures neurobehavioral tests were administered and symptoms were rated. At the end of the high and low isopropanol exposures the tiredness ratings were elevated, but no dose-dependence could be confirmed. For both substances and concentrations, the annoyance ratings increased during the exposure, but only for isopropanol did the increase show a dose-response relation. The subjects reported olfactory symptoms during the exposure to the high isopropanol and both 1-octanol concentrations. Isopropanol provoked no sensory irritation, whereas high 1-octanol exposure slightly enhanced it. Only among the subjects with enhanced chemical sensitivity were both 1-octanol concentrations associated with a stronger increase in annoyance, and lower detection rates were observed in a divided attention task. Previous studies reporting no neurobehavioral effects for isopropanol (up to 400 ppm) were confirmed. The results obtained for 1-octanol lacked dose-dependency, and their evaluation is difficult. The annoying odor of 1-octanol may mask sensory irritation and prevent subjects with enhanced chemical sensitivity from concentrating on performance in a demanding task.
van Thriel C et al; Scand J Work Environ Health 29 (2): 143-51 (2003)
/HUMAN EXPOSURE STUDIES/ In a human patch test, 1-octanol in 2% petrolatum was neither a skin irritant nor a skin sensitizer.
Bingham, E.; Cohrssen, B.; Powell, C.H.; Patty's Toxicology Volumes 1-9 5th ed. John Wiley & Sons. New York, N.Y. (2001)., p. V6 469
/SIGNS AND SYMPTOMS/ Symptomatology: CNS: headache, muscle weakness, giddiness, ataxia, confusion, delirium, coma. Gastrointestinal: nausea, vomiting, diarrhea (odor of the alcohol in excreta). Irritation of skin, eyes, throat--from vapor or liquid. cough and dyspnea. Death from respiratory failure. Disturbances of cardiac rhythm. Occasional complication: a. GI hemorrhage, b. renal damage with glycosuria, c. liver damage, d. cardiac failure, e. pulmonary edema ... /Alcohols, higher/
Gosselin, R.E., R.P. Smith, H.C. Hodge. Clinical Toxicology of Commercial Products. 5th ed. Baltimore: Williams and Wilkins, 1984., p. III-14
/SIGNS AND SYMPTOMS/ Octanol ... has caused transient injury of corneal epithelium, with recovery in 48 hr.
Grant, W.M. Toxicology of the Eye. 3rd ed. Springfield, IL: Charles C. Thomas Publisher, 1986., p. 672
For more Human Toxicity Excerpts (Complete) data for 1-OCTANOL (6 total), please visit the HSDB record page.

13.1.11 Non-Human Toxicity Excerpts

/LABORATORY ANIMALS: Acute Exposure/ No deaths were observed among rats exposed to 6400 mg/cu m (1203 ppm) 1-octanol for 1 hr; no lung lesions were noted.
Bingham, E.; Cohrssen, B.; Powell, C.H.; Patty's Toxicology Volumes 1-9 5th ed. John Wiley & Sons. New York, N.Y. (2001)., p. V6 469
/LABORATORY ANIMALS: Acute Exposure/ Aspiration of 0.2 mL 1-octanol to rats produced deaths in 10 out of 10 rats, and death occurred after a few breaths.
Bingham, E.; Cohrssen, B.; Powell, C.H.; Patty's Toxicology Volumes 1-9 5th ed. John Wiley & Sons. New York, N.Y. (2001)., p. V6 469
/LABORATORY ANIMALS: Acute Exposure/ 1-Octanol was slightly irritating to the skin of rabbits and is considered an eye irritant using the EU criteria.
Bingham, E.; Cohrssen, B.; Powell, C.H.; Patty's Toxicology Volumes 1-9 5th ed. John Wiley & Sons. New York, N.Y. (2001)., p. V6 469
/LABORATORY ANIMALS: Acute Exposure/ Alcohols, other than ethanol, can produce swift increases in alcohol metabolism in the rat in vivo. All tested decrease body temperature and degree depended on treatment. n-Octanol (0.55 g/kg) produced the largest decrease in body temperature.
Bleyman MA, Thurman RG; Curr Alcohol 7: 115 (1980)
For more Non-Human Toxicity Excerpts (Complete) data for 1-OCTANOL (17 total), please visit the HSDB record page.

13.1.12 Non-Human Toxicity Values

LD50 Rat oral >5 g/kg
Bingham, E.; Cohrssen, B.; Powell, C.H.; Patty's Toxicology Volumes 1-9 5th ed. John Wiley & Sons. New York, N.Y. (2001)., p. V6 469
LD50 Mouse oral 1,800 mg/kg
Verschueren, K. Handbook of Environmental Data on Organic Chemicals. Volumes 1-2. 4th ed. John Wiley & Sons. New York, NY. 2001, p. 1679
LD50 Rabbit dermal >5 g/kg
Bingham, E.; Cohrssen, B.; Powell, C.H.; Patty's Toxicology Volumes 1-9 5th ed. John Wiley & Sons. New York, N.Y. (2001)., p. V6 469
LD50 Mouse iv 69 mg/kg
Lewis, R.J. Sr. (ed) Sax's Dangerous Properties of Industrial Materials. 11th Edition. Wiley-Interscience, Wiley & Sons, Inc. Hoboken, NJ. 2004., p. 2767
LD50 Guinea pig dermal >500 mg/kg
European Chemicals Bureau; IUCLID Dataset, 1-Octanol (111-87-5) (2000 CD-ROM edition). Available from, as of April 20, 2006: https://esis.jrc.ec.europa.eu/

13.1.13 Ongoing Test Status

EPA has released the first beta version (version 0.5) of the Interactive Chemical Safety for Sustainability (iCSS) Dashboard. The beta version of the iCSS Dashboard provides an interactive tool to explore rapid, automated (or in vitro high-throughput) chemical screening data generated by the Toxicity Forecaster (ToxCast) project and the federal Toxicity Testing in the 21st century (Tox21) collaboration. /The title compound was tested by ToxCast and/or Tox21 assays; Click on the "Chemical Explorer" button on the tool bar to see the data./[USEPA; ICSS Dashboard Application; Available from, as of April 22, 2015: http://actor.epa.gov/dashboard/]

13.2 Ecological Information

13.2.1 Ecotoxicity Values

LC50; Species: Pimephales promelas (Fathead minnow); Conditions: flow-through bioassay with measured concentrations, 25.0 °C, dissolved oxygen 5.9 mg/L, hardness 47.6 mg/L calcium carbonate, alkalinity 45.8 mg/L calcium carbonate, and pH 7.64; Concentration: 13.5 mg/L for 96 hr (confidence limit 13.2-13.8 mg/L)
Brooke, L.T., D.J. Call, D.T. Geiger and C.E. Northcott (eds.). Acute Toxicities of Organic Chemicals to Fathead Minnows (Pimephales Promelas). Superior, WI: Center for Lake Superior Environmental Studies Univ. of Wisconsin Superior, 1984., p. 315
EC50; Species: Pimephales promelas (Fathead minnow); Conditions: flow-through bioassay with measured concentrations, 25.0 °C, dissolved oxygen 5.9 mg/L, hardness 47.6 mg/L calcium carbonate, alkalinity 45.8 mg/L calcium carbonate, and pH 7.64; Concentration: 13.5 mg/L for 96 hr (confidence limit 13.2-13.8 mg/L); Effect: loss of equilibrium
Brooke, L.T., D.J. Call, D.T. Geiger and C.E. Northcott (eds.). Acute Toxicities of Organic Chemicals to Fathead Minnows (Pimephales Promelas). Superior, WI: Center for Lake Superior Environmental Studies Univ. of Wisconsin Superior, 1984., p. 315
LC50; Species: Nitocra spinipes (Harpacticoid copepod); Conditions: static; Concentration: 60 mg/L for 96 hr /formulated product/
Bengtsson BE et al; Chemosphere 13 (5-6): 613-22 (1984) Available from, as of April 27, 2006
LC50; Species: Alburnus alburnus (Bleak); Conditions: static; Concentration: 16 mg/L for 96 hr /formulated product/
Bengtsson BE et al; Chemosphere 13 (5-6): 613-22 (1984) Available from, as of April 27, 2006
For more Ecotoxicity Values (Complete) data for 1-OCTANOL (11 total), please visit the HSDB record page.

13.2.2 ICSC Environmental Data

The substance is harmful to aquatic organisms.

13.2.3 Environmental Fate / Exposure Summary

1-Octanol's production and use in perfumery, cosmetics, organic synthesis, solvent manufacture of high boiling esters, anti-foam agents and in food flavoring may result in its release to the environment through various waste streams. 1-Octanol is released to the environment as a constituent of many plants. If released to air, a vapor pressure of 0.0794 mm Hg at 25 °C indicates 1-octanol will exist solely as a vapor in the atmosphere. Vapor-phase 1-octanol will be degraded in the atmosphere by reaction with photochemically-produced hydroxyl radicals; the half-life for this reaction in air is estimated to be 27 hours. Physical removal from air via precipitation has been shown to occur. 1-Octanol does not contain chromophores that absorb at wavelengths >290 nm and, therefore, is not expected to be susceptible to direct photolysis by sunlight. If released to soil, 1-octanol is expected to have very high mobility based upon a Koc of 38. Volatilization from moist soil surfaces is expected to be an important fate process based upon a Henry's Law constant of 2.5X10-5 atm-cu m/mole. 1-Octanol is not expected to volatilize from dry soil surfaces based upon its vapor pressure. Utilizing the Japanese MITI test, 89% of the theoretical BOD was reached in 4 weeks indicating that biodegradation is an important environmental fate process. If released into water, 1-octanol is not expected to adsorb to suspended solids and sediment based upon the Koc. Based on aqueous biodegradation screening test results, 1-octanol should biodegrade rapidly in aquatic environments. Volatilization from water surfaces is expected to be an important fate process based upon this compound's Henry's Law constant. Estimated volatilization half-lives for a model river and model lake are 43 hours and 17 days, respectively. An estimated BCF of 44 suggests the potential for bioconcentration in aquatic organisms is moderate. Hydrolysis is not expected to be an important environmental fate process since this compound lacks functional groups that hydrolyze under environmental conditions (pH 5 to 9). Occupational exposure to 1-octanol may occur through inhalation and dermal contact with this compound at workplaces where 1-octanol is produced or used. Monitoring data indicate that the general population may be exposed to 1-octanol via inhalation of ambient air, ingestion of food and drinking water, and dermal contact with consumer products containing 1-octanol. (SRC)

13.2.4 Natural Pollution Sources

1-Octanol has been reported in the essential oils of green tea, grapefruit, California orange, Andopogon intermedius, Heracleum villosum, violet leaves, Anethum graveolens and bitter orange. It has also been reported in apple, apricot, banana, citrus peel oils and juices, many berries, guava, grapes, melon, papaya, peach, pear, asparagus, kohlrabi, leek, peas, tomato, potato, clove, ginger, mustard, spearmint oil, milk, fish, meats, nuts, honey, soybean, coconut, passion fruit, olive, avocado, plum, rose apple, beans, mushroom, starfruit, sesame seed, cauliflower, broccoli, tamarind, fig, cardamom, coriander seed and leaf, rice, quince, litchi, dill, lovage, sweet corn, corn oil, kiwifruit, loquat, scary sage, oysters, crayfish, clam and Chinese quince(1).
(1) Burdock GA, ed; Fenaroli's Handbook of Flavor Ingredients. 6th ed., Boca Raton, FL: CRC Press p. 1525 (2009)
1-Octanol is released to the environment as a constituent of plants(1-6).
(1) Cantalejo MJ; J Agric Food Chem 45: 1853-60 (1997)
(2) Takeoka GR et al; J Agric Food Chem 36: 553-60 (1988)
(3) Wu Y et al; J Agric Food Chem 57 9676-81 (2009)
(4) Klesk K et al; J Agric Food Chem 52: 5155-61 (2004)
(5) Tatsuka K et al; J Agric Food Chem 38: 2176-80 (1990)
(6) Miladinovic DL et al; Nat Prod Commun 8: 1309-11 (2013)
Present in turkish rose oil at 1%, bulgarian rose oil at 7%
Kirk-Othmer Encyclopedia of Chemical Technology. 3rd ed., Volumes 1-26. New York, NY: John Wiley and Sons, 1978-1984., p. V7: 312

13.2.5 Artificial Pollution Sources

1-Octanol's production and use in perfumery, cosmetics, organic synthesis, solvent manufacture of high boiling esters, anti-foam agents and in food flavoring(1) may result in its release to the environment through various waste streams(SRC).
(1) Lewis RJ Sr; Hawley's Condensed Chemical Dictionary. 15th ed. New York, NY: Van Nostrand Reinhold Co., p. 920 (2007)

13.2.6 Environmental Fate

TERRESTRIAL FATE: Based on a classification scheme(1), a reported Koc value of 38(2), indicates that 1-octanol is expected to have very high mobility in soil(SRC). Volatilization of 1-octanol from moist soil surfaces is expected to be an important fate process(SRC) given a Henry's Law constant of 2.5X10-5 atm-cu m/mole(3). 1-Octanol is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 0.0794 mm Hg at 25 °C(4). A 89% of theoretical BOD using activated sludge in the Japanese MITI test(5) suggests that biodegradation is an important environmental fate process in soil(SRC).
(1) Swann RL et al; Res Rev 85: 17-28 (1983)
(2) Schuumann G et al; Environ Sci Technol 40: 7005-11 (2006)
(3) Yaws CL et al; Waste Manag 17: 541-7 (1997)
(4) Daubert TE, Danner RP; Data Compilation, Tables of Properties of Pure Cmpds, Design Inst for Phys Prop Data, Am Inst for Phys Prop Data, New York, NY (1989)
(5) NITE; Chemical Risk Information Platform (CHRIP). Biodegradation and Bioconcentration. Tokyo, Japan: Natl Inst Tech Eval. Available from, as of April 16, 2015: https://www.safe.nite.go.jp/english/db.html
AQUATIC FATE: Based on a classification scheme(1), a reported Koc value of 38(2), indicates that 1-octanol is not expected to adsorb to suspended solids and sediment(SRC). Volatilization from water surfaces is expected(3) based upon a Henry's Law constant of 2.5X10-5 atm-cu m/mole(4). Using this Henry's Law constant and an estimation method(3), volatilization half-lives for a model river and model lake are 43 hours and 17 days, respectively(SRC). 1-Octanol is not expected to undergo hydrolysis in the environment due to the lack of functional groups that hydrolyze under environmental conditions(3). According to a classification scheme(5), an estimated BCF of 44(SRC), from its log Kow of 3.00(6) and a regression-derived equation(7), suggests the potential for bioconcentration in aquatic organisms is moderate(SRC). Based on aqueous biodegradation screening test results, 1-octanol should biodegrade rapidly in aquatic environments(8-10).
(1) Swann RL et al; Res Rev 85: 17-28 (1983)
(2) Schuumann G et al; Environ Sci Technol 40: 7005-11 (2006)
(3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 7-4, 7-5, 15-1 to 15-29 (1990)
(4) Yaws CL et al; Waste Manag 17: 541-7 (1997)
(5) Franke C et al; Chemosphere 29: 1501-14 (1994)
(6) Hansch C et al; Exploring QSAR. Hydrophobic, Electronic, and Steric Constants. ACS Prof Ref Book. Heller SR, consult. ed., Washington, DC: Amer Chem Soc p. 49 (1995)
(7) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of April 16, 2015: https://www.epa.gov/oppt/exposure/pubs/episuitedl.htm
(8) Dore M et al; Trib Cebedeau 28: 3-11 (1975)
(9) Heukelekian H, Rand MC; J Water Pollut Control Assoc 29: 1040-53 (1955)
(10) Wagner R; Vom Wasser 42: 271-305 (1974)
ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), 1-octanol, which has a vapor pressure of 0.0794 mm Hg at 25 °C(2), is expected to exist solely as a vapor in the ambient atmosphere. Vapor-phase 1-octanol is degraded in the atmosphere by reaction with photochemically-produced hydroxyl radicals(SRC); the half-life for this reaction in air is estimated to be 27 hours(SRC), calculated from its rate constant of 1.44X10-11 cu cm/molecule-sec at 25 °C(3). Physical removal from air via precipitation has been shown to occur(4). 1-Octanol does not contain chromophores that absorb at wavelengths >290 nm(5) and, therefore, is not expected to be susceptible to direct photolysis by sunlight(SRC).
(1) Bidleman TF; Environ Sci Technol 22: 361-367 (1988)
(2) Daubert TE, Danner RP; Data Compilation, Tables of Properties of Pure Cmpds, Design Inst for Phys Prop Data, Am Inst for Phys Prop Data, NY, NY (1989)
(3) Atkinson R; J Phys Chem Ref Data Monograph No. 2 (1994)
(4) Colenutt BA, Thornburn S; Int J Environ Stud 15: 25-32 (1980)
(5) Silverstein RM, Bassler GC; Spectrometric Id Org Cmpd, J Wiley & Sons Inc p. 148-69 (1963)

13.2.7 Environmental Biodegradation

AEROBIC: A number of aerobic biological screening studies, which utilized settled waste water, sewage, or activated sludge for inocula, have demonstrated that 1-octanol is readily biodegradable(1-9). Five day BOD tests show theoretical BODs of 33(1), 37(2) and 62.4%(3). A ring test involving 14 laboratories found a mean degradation of 85% in 28 day test(4). Biodegradation of 1-octanol was 71% after incubation in the dark at 20 degrees C for 7 days using an inoculation with activated sludge and measuring theoretical carbon dioxide evolved(5). Other screening test data yielded a half-life of 22 hours(SRC) based on a first order biodegradation rate of 0.0313/hr(6) for 1-octanol. 1-Octanol, present at 100 mg/L, reached 89% of its theoretical BOD in 4 weeks using an activated sludge inoculum at 30 mg/L in the Japanese MITI test(7).
(1) Dore M et al; Trib Cebedeau 28: 3-11 (1975)
(2) Heukelekian H, Rand MC; J Water Pollut Control Assoc 29: 1040-53 (1955)
(3) Wagner R; Vom Wasser 42: 271-305 (1974)
(4) Battersby NS; Chemosphere 34: 1813-22 (1997)
(5) Struijs J, Stoltenkamp J; Ecotox Environ Safety 19: 204-11 (1990)
(6) Yonezawa Y et al; Kogai Shigen Kenkyusho Iho 11: 77-82 (1981)
(7) NITE; Chemical Risk Information Platform (CHRIP). Biodegradation and Bioconcentration. Tokyo, Japan: Natl Inst Tech Eval. Available from, as of April 16, 2015: l https://www.safe.nite.go.jp/english/db.htm
(8) Yonezawa Y, Urushigawa Y; Chemosphere 8: 139-42 (1979)
(9) Rorije E et al; Environ Toxicol Chem 17: 1943-50 (1998)
ANAEROBIC: 1-Octanol was completely removed and lost 75% of the starting material during 49(1) and 56(2) day anaerobic acclimated studies.
(1) Shelton DR, Tiedje JM; Development of Tests for Determining Anaerobic Biodegradation Potential USEPA 560/5-81-013 (NTIS PB84-166495) pp. 92 (1981)
(2) Shelton DR, Tiedje JM; Appl Environ Microbiol 47: 850-7 (1981)

13.2.8 Environmental Abiotic Degradation

The rate constant for the vapor-phase reaction of 1-octanol with photochemically-produced hydroxyl radicals has been reported as 1.44X10-11 cu cm/molecule-sec at 25 °C(1). This corresponds to an atmospheric half-life of about 27 hours at an atmospheric concentration of 5X10+5 hydroxyl radicals per cu cm(1). 1-Octanol is not expected to undergo hydrolysis in the environment due to the lack of functional groups that hydrolyze under environmental conditions(2). Alcohols absorb UV light at wavelengths <185 nm(3) and, therefore, 1-octanol is not expected to be susceptible to direct photolysis by sunlight(SRC).
(1) Atkinson R; J Phys Chem Ref Data Monograph No. 2 (1994)
(2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 7-4, 7-5, 8-12, 8-13 (1990)
(3) Silverstein RM, Bassler GC; Spectrometric Id Org Cmpd, J Wiley & Sons Inc p. 148-69 (1963)

13.2.9 Environmental Bioconcentration

An estimated BCF of 44 was calculated in fish for 1-octanol(SRC), using a log Kow of 3.00(1) and a regression-derived equation(2). According to a classification scheme(3), this BCF suggests the potential for bioconcentration in aquatic organisms is moderate(SRC).
(1) Hansch C et al; Exploring QSAR. Hydrophobic, Electronic, and Steric Constants. ACS Prof Ref Book. Heller SR, consult. ed., Washington, DC: Amer Chem Soc p. 49 (1995)
(2) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of April 16, 2015: https://www.epa.gov/oppt/exposure/pubs/episuitedl.htm/
(3) Franke C et al; Chemosphere 29: 1501-14 (1994)

13.2.10 Soil Adsorption / Mobility

The Koc of 1-octanol is reported as 38(1). According to a classification scheme(2), this Koc value suggests that 1-octanol is expected to have very high mobility in soil(SRC).
(1) Schuumann G et al; Environ Sci Technol 40 :7005-11 (2006)
(2) Swann RL et al; Res Rev 85: 17-28 (1983)

13.2.11 Volatilization from Water / Soil

The Henry's Law constant for 1-octanol is reported as 2.5X10-5 atm-cu m/mole(1). This Henry's Law constant indicates that 1-octanol is expected to volatilize from water surfaces(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as 43 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as 17 days(SRC). 1-Octanol's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). 1-Octanol is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 0.0794 mm Hg(3).
(1) Yaws CL et al; Waste Manag 17: 541-7 (1997)
(2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990)
(3) Daubert TE, Danner RP; Data Compilation, Tables of Properties of Pure Cmpds, Design Inst for Phys Prop Data, Am Inst for Phys Prop Data, New York, NY (1989)

13.2.12 Environmental Water Concentrations

DRINKING WATER: 1-Octanol was listed as a contaminant found in drinking water for a survey of US cities including Pomona, Escondido, Lake Tahoe and Orange Co, CA, and Dallas, Washington, DC, Cincinnati, Philadelphia, Miami, New Orleans, Ottumwa, IA, and Seattle(1).
(1) Lucas SV; GC/MS Anal of Org in Drinking Water Concentrates and Advanced Treatment Concentrates Vol 1 USEPA-600/1-84-020A (NTIS PB85-128239) p. 397 (1984)
RAIN/SNOW: The 1-octanol concentration of rain water collected at Brunel University, England was 39.2 ppb(1). Six snow surface sites from three different sampling events from 1985-1991 in the Antarctic were analyzed for the content of 1-octanol; Mt. Crummer (below detection limit), Campbell Glacier (below detection limit), Vegetation Island (below detection limit), Tourmaline Plateau (32 ng/L), Mt. Melbourne (below detection limit), Carezza Lake (below detection limit)(2). Two sites were analyzed at different snow depths; Styx Glacier (surface 44 ng/L, 1 meter deep 24 ng/L, 2 meters deep 11 ng/L) and McCarthy Ridge (surface 10 ng/L, 1 meter deep below detection limit, 2 meters deep 9 ng/L)(2). Snow surface analysis were done on seven sites in the Antarctic in 1993/1994 season; Wood Bay at sea level (below detection limit), Mt Melbourne at 200 meters above sea level (below detection limit), Vegetation Island at 220 meters above sea level (2 ng/L, detection limit), Mt Melbourne at 600 meters above sea level (below detection limit), McCarthy Ridge at 790 meters above sea level (below detection limit), Mt Melbourne at 1130 meters above sea level (below detection limit) and Hercules Neve at 2960 meters above sea level (2 ng/L, detection limit)(3). 1-Octanol was detected in subsurface snow samples at McCarthy Ridge at 35, 9 and 4 ng/L at depths of 1, 2 and 3 meters, respectively(3). Subsurface snow samples taken at Hercules Neve contained 1-octanol at 5, 4 and 23 ng/L at respective depths of 1, 2 and 3 meters(3). 1-Octanol was reported at 0.57 ug/kg in snow sampled at Moscow State University, Moscow, Russia(4).
(1) Colenutt BA, Thornburn S; Int J Environ Stud 15: 25-32 (1980)
(2) Desideri PG et al; J Environ Anal Chem 55: 33-46 (1994)
(3) Desideri PG et al; Int J Environ Anal Chem 71: 331-51 (1998)
(4) Poliakova OV et al; Toxicol Environ Chem 75: 181-94 (2000)

13.2.13 Effluent Concentrations

1-Octanol was qualitatively identified as a component of leachate from a municipal waste landfill in the Netherlands(1). Emissions of 1-octanol, in percent of total carbon emission, were identified in roadway emissions (0.03%), bus parking garage, hot soak (0.51%), bus parking garage, cold start (0.14%), petroleum refinery emissions (0.01%), lead smelter (0.28%), and cast iron factory emissions (0.28%) in Cairo, Egypt(2). 1-Octanol was detected, not quantified, in the emissions of ground waste exudate(3), kitchen waste exudate(4) and building materials with microbial growth(4).
(1) Harmsen J; Water Res 17: 699-705 (1983)
(2) Doskey PV et al; J Air Waste Manage Assoc 49: 14-22 (1999)
(3) Wilkins K, Larsen K; Chemosphere 32: 2049-55 (1996)
(4) Wilkins CK, Larsen K; J High Resol Chromatogr 18: 373-7 (1995)

13.2.14 Atmospheric Concentrations

URBAN/SUBURBAN: 1-Octanol was found in California at atmospheric concentrations of 0.6 ng/cu m and not detected in Bakersfield and Fresno, respectively(1).
(1) Nolte CG et al; Environ Sci Technol 36:4273-81 (2002)
INDOOR: 1-Octanol was found in 4% of 26 houses analyzed for indoor volatile organic compounds(1). 1-Octanol was found at concentrations from 0.5 to <1.5 ppb in 11 new manufactured and site-built houses(2).
(1) Kostiainen R; Atmos Environ 29: 693-702 (1995)
(2) Hodgson AT et al; Indoor Air 10: 178-92 (2000)
RURAL/REMOTE: 1-Octanol was detected, not quantified in air samples in Whitaker's Forest, California(1). 1-Octanol was found in ambient air samples from Fernbank Forest, Atlanta, GA(2). 1-Octanol was not detected in Kern Wildlife Refuge, California(3).
(1) Helmig D, Arey J; Sci Total Environ 112: 233-50 (1992)
(2) Helmig D et al; Chemosphere 38: 2189-204 (1999)
(3) Nolte CG et al; Environ Sci Technol 36:4273-81 (2002)
SOURCE DOMINATED: Volatilization flux rates down wind from treated fields (application rate not specified) for 1-octanol has been calculated to be 14.116 ug/sq m-hr(1).
(1) Woodrow JE et al; Environ Sci Technol 31: 523-9 (1997)

13.2.15 Food Survey Values

1-Octanol was identified as a volatile component of fried bacon(1), roasted filberts(2), raw and roasted earth almonds (Cyperus esculentus L.)(3), mutton(4), chicken(4), pork(4), raw beef(4,5), frankfurters(6), nectarines(7), apple juice(8), common guava(9), Beaufort (Gruyere) cheese(10) and in food products processed from the Cassava root(11). 1-Octanol has been detected in beer, wine and spirits(12).
(1) Ho CT et al; J Agric Food Chem 31: 336-42 (1983)
(2) Kinlin TE et al; J Agric Food Chem 20: 1021 (1972)
(3) Cantalejo MJ; J Agric Food Chem 45:1853-60 (1997)
(4) Shahidi F et al; CRC Crit Rev Food Sci Nature 24: 141-243 (1986)
(5) King MF et al; J Agric Food Chem 41:1974-81 (1993)
(6) Chevance FFV, Farmer LJ; J Agric Food Chem 47:2280-7 (1999a)
(7) Takeoka GR et al; J Agric Food Chem 36: 553-60 (1988)
(8) Yajima I et al; Agric Biol Chem 48: 849-55 (1984)
(9) Binder RG, Flath RA; J Agric Food Chem 37: 734-6 (1989)
(10) Dumont JP, Adda J; J Agric Food Chem 26: 364-7 (1978)
(11) Dougan J et al; J Sci Food Agric 34: 874-84 (1983)
(12) IARC Monographs on the Evaluation of the Carcinogenic Risk of Chemicals to Humans. Alcohol Drinking. Volume 44. Available from, as of April 16, 2015: https://monographs.iarc.fr/ENG/Monographs/vol44/index.php
Fermented soybean (Glycine max) curds were found to contain 164.8 to 337.1 ug/kg of 1-octanol(1). 1-Octanol was isolated as a volatile component of duck meat (8.88 ppb), duck fat (12.69 ppb), Cantonese style roasted duck (32.01 ppb) and Cantonese style roasted duck gravy (32.85 ppb)(2). 1-Octanol was also identified as a volatile component of edible Korean chamchwi (Aster scaber Thunb)(3), kiwi fruit flowers(4) and in heated peanut oil(5). The concentration of 1-octanol increased in roasted almonds (Prunus dulcis) during 16-20 weeks of storage at 25 or 35 °C(6). 1-Octanol made up 0.49-10.86% of the fruit volatiles from blackberry (Rubus ulmifolius) that were collected from Italy and Spain(7).
(1) Chung HY; J Agric Food Chem 47: 2690-6 (1999)
(2) Wu CM, Liou SE; J Agric Food Chem 40: 838-41 (1992)
(3) Chung TY et al; J Agric Food Chem 41: 1693-7 (1993)
(4) Tatsuka K et al; J Agric Food Chem 38: 2176-80 (1990)
(5) Chung TY et al; J Agric Food Chem 41: 1467-70 (1993)
(6) Lee J et al; J Agric Food Chem 62: 11236-45 (2014)
(7) D'Agostino MF et al; Food Chem 178: 10-7 (2015)
1-Octanol has been reported in over 200 foods and beverages including apple, apricot, banana, citrus peel oils and juices, many berries, guava, grapes, melon, papaya, peach, pear, asparagus, kohlrabi, leek, peas, tomato, potato, clove, ginger, mustard, spearmint oil, wheat bread, many cheeses, cooked egg, butter, milk, fish, meats, beer, rum, whiskies, cognac, cider, sherry, grape wines, cocoa, tea, nuts, honey, soybean, coconut, passion fruit, olive, avocado, plum, rose apple, beans, mushroom, starfruit, Bantu beer, sesame seed, cauliflower, broccoli, tamarind, fruit brandies, fig, cardamom, coriander seed and leaf, rice, quince, litchi, dill, lovage, sweet corn, corn oil, malt, kiwi fruit, loquat, Bourbon vanilla, scary sage, oysters, crayfish, clam and Chinese quince(1).
(1) Burdock GA, ed; Fenaroli's Handbook of Flavor Ingredients. 6th ed., Boca Raton, FL: CRC Press p. 1525 (2009)

13.2.16 Plant Concentrations

1-Octanol was identified as a volatile component of earth almonds (Cyperus esculentus L.)(1), nectarines(2), litchi (Litchi chinensis Sonn)(3), Meeker raspberries (Rubus idaeus L.)(4) and kiwi fruit flowers(5). 1-Octanol comprised 13.62% of essential oil from Heracleum sibiricum L. (Apiaceae)(6). 1-Octanol emission rates from green leaf composite samples and dead leaves were 48 ug/g and 16 ug/g, respectively(7).
(1) Cantalejo MJ; J Agric Food Chem 45: 1853-60 (1997)
(2) Takeoka GR et al; J Agric Food Chem 36: 553-60 (1988)
(3) Wu Y et al; J Agric Food Chem 57:9676-81 (2009)
(4) Klesk K et al; J Agric Food Chem 52: 5155-61 (2004)
(5) Tatsuka K et al; J Agric Food Chem 38: 2176-80 (1990)
(6) Miladinovic DL et al; Nat Prod Commun 8: 1309-11 (2013)
(7) Nolte CG et al; Environ Sci Technol 36: 4273-81 (2002)
1-Octanol detections in plants(1).
Genus species
Fragaria spp
Family
Rosaceae
Common name
Strawberry
Part
Leaf
Concn (ppm)
not reported
Genus species
Hypericum perforatum
Family
Clusiaceae
Common name
Common St Johnswort
Part
Essential oil
Concn (ppm)
not reported
Genus species
Coriandrum sativum
Family
Apiaceae
Common name
Chinese Parsley
Part
Leaf
Concn (ppm)
504
Genus species
Mentha longifolia
Family
Lamiaceae
Common name
Biblical Mint
Part
Shoot
Concn (ppm)
34
Genus species
Satureja montana
Family
Lamiaceae
Common name
Savory
Part
Plant
Concn (ppm)
0-55
Genus species
Citrus limon
Family
Rutaceae
Common name
Lemon
Part
Essnetial Oil
Concn (ppm)
15
Genus species
Citrus reticulata
Family
Rotaceae
Common name
Tangerine
Part
Fruit
Concn (ppm)
9
Genus species
Satureja subspicata subsp liburnica
Family
Lamiaceae
Common name
Yugoslav Savory
Part
Plant
Concn (ppm)
0-6
Genus species
Thymus longicaulis
Family
Lamiaceae
Common name
Kekik
Part
Shoot
Concn (ppm)
0-5
Genus species
Citrus aurantiifolia
Family
Rutaceae
Common name
Lime
Part
Fruit
Concn (ppm)
1
Genus species
Thymus cilicicus
Family
Lamiaceae
Common name
Anatolian Thyme
Part
Shoot
Concn (ppm)
0-1.5
Genus species
Sideritis athoa
Family
Lamiaceae
Common name
Kedi Kuyrugu Cayi
Part
Shot
Concn (ppm)
not reported
Genus species
Anethum graveolens
Family
Apiaceae
Common name
Dill
Part
Root
Concn (ppm)
not reported
Genus species
Boswellia sacra
Family
Burseraceae
Common name
Frankincense
Part
Essential Oil
Concn (ppm)
not reported
Genus species
Citrus aurantium
Family
Rutaceae
Common name
Bitter Orange
Part
Pericarp
Concn (ppm)
not reported
Genus species
Dryopteris filix-mas
Family
Dryopteridaceae
Common name
Male Fern
Part
Rhizome
Concn (ppm)
not reported
Genus species
Ocimum basilicum
Family
Lamiaceae
Common name
Basil
Part
Plant
Concn (ppm)
not reported
Genus species
Pimenta dioica
Family
Myrtaceae
Common name
Allspice
Part
Plant
Concn (ppm)
not reported
Genus species
Rosa damascena
Family
Rosaceae
Common name
Damask Rose
Part
Essential Oil
Concn (ppm)
not reported
(1) USDA; Dr. Duke's Phytochemical and Ethnobotanical Databases. Plants with a chosen chemical. n-Octanol, Octanol. Washington, DC: US Dept Agric, Agric Res Service. Available from, as of Sept 21, 2015: https://www.ars-grin.gov/duke/

13.2.17 Fish / Seafood Concentrations

1-Octanol has been reported in fish, oysters, crayfish and clam(1).
(1) Burdock GA, ed; Fenaroli's Handbook of Flavor Ingredients. 6th ed., Boca Raton, FL: CRC Press p. 1525 (2009)

13.2.18 Animal Concentrations

1-Octanol was detected in the alarm pheromone of bees (Apis dorsata) at 3.7%(1).
(1) Li J et al; J Exp Biol 217(Pt 19):3512-8 (2014)

13.2.19 Milk Concentrations

1-Octanol was detected, not quantified, in milk purchased in stores in Australia(1).
(1) Urbach G; J Chromatograph 404: 163-174 (1987)

13.2.20 Other Environmental Concentrations

The spent chlorination liquor from bleaching of sulfite paper pulp contained 1-octanol at a concentration of 1 g/ton of pulp(1). 1-Octanol was detected in tobacco and tobacco smoke(2). 1-Octanol is an ingredient in some cleaning products(3).
(1) Carlberg GE et al; Sci Total Environ 48: 157-67 (1986)
(2) Rodgman A, Perfetti TA; The Chemical Components of Tobacco and Tobacco Smoke 2nd, ed., Baco Raton, FL: CRC Press p. (2013)
(3) National Library of Medicine Household Products Database. Available from, as of April 16, 2015: https://hpd.nlm.nih.gov/

13.2.21 Probable Routes of Human Exposure

According to the 2012 TSCA Inventory Update Reporting data, 8 reporting facilities estimate the number of persons reasonably likely to be exposed in the manufacturing, processing, or use of 1-octanol in the United States may be as low as <10 workers up to the range of 500-999 workers per plant; the data may be greatly underestimated due to confidential business information (CBI) or unknown values(1).
(1) US EPA; Chemical Data Reporting (CDR). Non-confidential 2012 Chemical Data Reporting information on chemical production and use in the United States. Available from, as of April 16, 2015: https://www.epa.gov/cdr/pubs/guidance/cdr_factsheets.html
NIOSH (NOES Survey 1981-1983) has statistically estimated that 287,737 workers (72,792 of these are female) are potentially exposed to 1-octanol in the US(1). Occupational exposure to 1-octanol may occur through inhalation and dermal contact with this compound at workplaces where 1-octanol is produced or used(SRC). Monitoring data indicate that the general population may be exposed to 1-octanol via inhalation of ambient air, ingestion of food and drinking water, and dermal contact with this compound in consumer products products containing 1-octanol(SRC).
(1) NIOSH; International Safety Cards. 1-Octanol. 111-87-5 Available at http//www.cdc.gov/niosh/ipcs/nicstart.html as of May 31, 2006.

13.2.22 Body Burden

According the National Human Adipose Tissue Survey (NHATS) of 1982, 1-octanol was found in 12 of 46 composite samples; 4 samples each from subjects in the age groups of 0-14, 15-44 and 44+, respectively(1).
(1) Onstot, JD et al; Characterization of HRGC/MS unidentified peaks from the board scan analysis of the FY82 NHATS Composites. Vol. I. MRI 8823-A01 USEPA pp. 56 (1987)

14 Associated Disorders and Diseases

Associated Occupational Diseases with Exposure to the Compound
Solvents, acute toxic effect [Category: Acute Poisoning]
Disease
Perillyl alcohol administration for cancer treatment
References
Disease
Pervasive developmental disorder not otherwise specified
References
PubMed: 24130822

15 Literature

15.1 Consolidated References

15.2 NLM Curated PubMed Citations

15.3 Springer Nature References

15.4 Thieme References

15.5 Wiley References

15.6 Nature Journal References

15.7 Chemical Co-Occurrences in Literature

15.8 Chemical-Gene Co-Occurrences in Literature

15.9 Chemical-Disease Co-Occurrences in Literature

16 Patents

16.1 Depositor-Supplied Patent Identifiers

16.2 WIPO PATENTSCOPE

16.3 Chemical Co-Occurrences in Patents

16.4 Chemical-Disease Co-Occurrences in Patents

16.5 Chemical-Gene Co-Occurrences in Patents

17 Interactions and Pathways

17.1 Protein Bound 3D Structures

17.1.1 Ligands from Protein Bound 3D Structures

PDBe Ligand Code
PDBe Structure Code
PDBe Conformer

17.2 Chemical-Target Interactions

17.3 Pathways

18 Biological Test Results

18.1 BioAssay Results

19 Taxonomy

The LOTUS Initiative for Open Natural Products Research: frozen dataset union wikidata (with metadata) | DOI:10.5281/zenodo.5794106

20 Classification

20.1 MeSH Tree

20.2 ChEBI Ontology

20.3 LIPID MAPS Classification

20.4 KEGG: Lipid

20.5 ChemIDplus

20.6 CAMEO Chemicals

20.7 IUPHAR / BPS Guide to PHARMACOLOGY Target Classification

20.8 UN GHS Classification

20.9 EPA CPDat Classification

20.10 NORMAN Suspect List Exchange Classification

20.11 EPA DSSTox Classification

20.12 The Natural Products Atlas Classification

20.13 Consumer Product Information Database Classification

20.14 EPA TSCA and CDR Classification

20.15 LOTUS Tree

20.16 EPA Substance Registry Services Tree

20.17 MolGenie Organic Chemistry Ontology

21 Information Sources

  1. Australian Industrial Chemicals Introduction Scheme (AICIS)
  2. CAMEO Chemicals
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    https://cameochemicals.noaa.gov/help/reference/terms_and_conditions.htm?d_f=false
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  3. CAS Common Chemistry
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  4. ChemIDplus
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  5. DrugBank
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  8. EPA Chemicals under the TSCA
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    https://www.epa.gov/tsca-inventory
  9. EPA DSSTox
    CompTox Chemicals Dashboard Chemical Lists
    https://comptox.epa.gov/dashboard/chemical-lists/
  10. European Chemicals Agency (ECHA)
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  11. FDA Global Substance Registration System (GSRS)
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  12. Hazardous Substances Data Bank (HSDB)
  13. Human Metabolome Database (HMDB)
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  14. ILO-WHO International Chemical Safety Cards (ICSCs)
  15. International Fragrance Association (IFRA)
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    https://ifrafragrance.org/links/copyright
  16. New Zealand Environmental Protection Authority (EPA)
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  17. Risk Assessment Information System (RAIS)
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    https://rais.ornl.gov/
  18. Haz-Map, Information on Hazardous Chemicals and Occupational Diseases
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  20. ChEBI
  21. LOTUS - the natural products occurrence database
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    https://lotus.nprod.net/
  22. Open Targets
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    https://platform-docs.opentargets.org/licence
  23. Yeast Metabolome Database (YMDB)
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    http://www.ymdb.ca/downloads
  24. ChEMBL
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  25. ClinicalTrials.gov
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  26. Comparative Toxicogenomics Database (CTD)
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    http://ctdbase.org/about/legal.jsp
  27. IUPHAR/BPS Guide to PHARMACOLOGY
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    https://www.guidetopharmacology.org/about.jsp#license
    Guide to Pharmacology Target Classification
    https://www.guidetopharmacology.org/targets.jsp
  28. Therapeutic Target Database (TTD)
  29. Consumer Product Information Database (CPID)
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    https://www.whatsinproducts.com/contents/view/1/6
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  30. Crystallography Open Database (COD)
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    https://creativecommons.org/publicdomain/zero/1.0/
  31. The Cambridge Structural Database
  32. EPA Chemical and Products Database (CPDat)
  33. EU Food Improvement Agents
  34. NORMAN Suspect List Exchange
    LICENSE
    Data: CC-BY 4.0; Code (hosted by ECI, LCSB): Artistic-2.0
    https://creativecommons.org/licenses/by/4.0/
    1-Octanol
    NORMAN Suspect List Exchange Classification
    https://www.norman-network.com/nds/SLE/
  35. Hazardous Chemical Information System (HCIS), Safe Work Australia
  36. NITE-CMC
    1-Octanol - FY2006 (New/original classication)
    https://www.chem-info.nite.go.jp/chem/english/ghs/06-imcg-0360e.html
  37. FDA Substances Added to Food
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    https://www.fda.gov/about-fda/about-website/website-policies#linking
  38. Flavor and Extract Manufacturers Association (FEMA)
  39. FooDB
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    https://foodb.ca/about
  40. NMRShiftDB
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  43. MassBank of North America (MoNA)
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    https://mona.fiehnlab.ucdavis.edu/documentation/license
  44. NIST Mass Spectrometry Data Center
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    https://www.nist.gov/srd/public-law
  45. Japan Chemical Substance Dictionary (Nikkaji)
  46. KEGG
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    https://www.kegg.jp/kegg/legal.html
  47. KNApSAcK Species-Metabolite Database
  48. Natural Product Activity and Species Source (NPASS)
  49. The Natural Products Atlas
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    https://www.npatlas.org/terms
    The Natural Products Atlas Classification
    https://www.npatlas.org/
  50. LIPID MAPS
    Lipid Classification
    https://www.lipidmaps.org/
  51. Metabolomics Workbench
  52. Nature Chemical Biology
  53. Nature Chemistry
  54. NLM RxNorm Terminology
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  55. Protein Data Bank in Europe (PDBe)
  56. RCSB Protein Data Bank (RCSB PDB)
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  58. Springer Nature
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  61. USGS Health-Based Screening Levels for Evaluating Water-Quality Data
  62. Wikidata
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  66. PubChem
  67. GHS Classification (UNECE)
  68. EPA Substance Registry Services
  69. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
  70. PATENTSCOPE (WIPO)
  71. NCBI
CONTENTS