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Hexyl benzoate

PubChem CID
23235
Structure
Hexyl benzoate_small.png
Hexyl benzoate_3D_Structure.png
Molecular Formula
Synonyms
  • Hexyl benzoate
  • 6789-88-4
  • N-HEXYL BENZOATE
  • Benzoic acid, hexyl ester
  • n-Hexylbenzoate
Molecular Weight
206.28 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2005-03-27
  • Modify:
    2025-01-04
Description
Hexyl benzoate is a clear colorless liquid. (NTP, 1992)
National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
Hexyl benzoate is a benzoate ester.
Hexyl benzoate has been reported in Dianthus caryophyllus, Tilia tomentosa, and other organisms with data available.

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Hexyl benzoate.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

hexyl benzoate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C13H18O2/c1-2-3-4-8-11-15-13(14)12-9-6-5-7-10-12/h5-7,9-10H,2-4,8,11H2,1H3
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

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

2.1.4 SMILES

CCCCCCOC(=O)C1=CC=CC=C1
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C13H18O2
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

6789-88-4

2.3.2 European Community (EC) Number

2.3.3 UNII

2.3.4 ChEBI ID

2.3.5 ChEMBL ID

2.3.6 DSSTox Substance ID

2.3.7 FEMA Number

2.3.8 HMDB ID

2.3.9 JECFA Number

854

2.3.10 Metabolomics Workbench ID

2.3.11 Nikkaji Number

2.3.12 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
206.28 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3
Property Value
4.9
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
7
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
206.130679813 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
206.130679813 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
26.3 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
15
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
171
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

Hexyl benzoate is a clear colorless liquid. (NTP, 1992)
National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
Colorless liquid; Insoluble in water; [CAMEO] Colorless or yellow liquid; [MSDSonline]
colourless oily liquid with a woody, green, piney, balsamic odour

3.2.2 Boiling Point

522 °F at 770 mmHg (NTP, 1992)
National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
272 °C AT 770 MM HG
Weast, R.C. (ed.). Handbook of Chemistry and Physics. 60th ed. Boca Raton, Florida: CRC Press Inc., 1979., p. C-181
272.00 °C. @ 760.00 mm Hg
The Good Scents Company Information System

3.2.3 Flash Point

greater than 200 °F (NTP, 1992)
National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
[HSDB] 148 °C

3.2.4 Solubility

less than 1 mg/mL at 68 °F (NTP, 1992)
National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
INSOL IN WATER; SOL IN ALCOHOL, ACETONE
Weast, R.C. (ed.). Handbook of Chemistry and Physics. 60th ed. Boca Raton, Florida: CRC Press Inc., 1979., p. C-181
insoluble in water, glycerol; soluble in organic solvents, oils
miscible at room temperature (in ethanol)

3.2.5 Density

0.979 at 70.7 °F (NTP, 1992) - Less dense than water; will float
National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
0.978-0.984

3.2.6 Vapor Density

7.1 (NTP, 1992) - Heavier than air; will sink (Relative to Air)
National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
7.1
Clayton, G. D. and F. E. Clayton (eds.). Patty's Industrial Hygiene and Toxicology: Volume 2A, 2B, 2C: Toxicology. 3rd ed. New York: John Wiley Sons, 1981-1982., p. 2309

3.2.7 Vapor Pressure

32 mmHg at 72 °F ; 47 mmHg at 124 °F; 81 mmHg at 167 °F (NTP, 1992)
National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
32.0 [mmHg]

3.2.8 Refractive Index

1.490-1.500

3.2.9 Kovats Retention Index

Standard non-polar
1547.1 , 1548.3 , 1550.5 , 1557.4 , 1565.3 , 1556 , 1559.28 , 1551 , 1550 , 1558 , 1565 , 1565 , 1575.95 , 1551 , 1551 , 1555 , 1556 , 1557 , 1568 , 1572 , 1558 , 1566 , 1573 , 1549 , 1556 , 1545 , 1561 , 1560 , 1558 , 1540 , 1542.7 , 1551.9 , 1552.2 , 1552.8 , 1556.5 , 1551 , 1549
Semi-standard non-polar
1599 , 1576.5 , 1574 , 1595.76 , 1579 , 1579 , 1580 , 1581 , 1579 , 1581 , 1580 , 1580 , 1585 , 1576 , 1589 , 1576 , 1593 , 1577
Standard polar
2046 , 2033 , 2051 , 2070 , 2069 , 2069 , 2093 , 2097 , 2073 , 2081 , 2107 , 2095 , 2095 , 2056 , 2066 , 2095 , 2096 , 2096 , 2056 , 2028 , 2074 , 2076

3.2.10 Other Experimental Properties

CONVERSION FACTOR: 8.42 MG/CU M= 1 PPM
Clayton, G. D. and F. E. Clayton (eds.). Patty's Industrial Hygiene and Toxicology: Volume 2A, 2B, 2C: Toxicology. 3rd ed. New York: John Wiley Sons, 1981-1982., p. 2309

3.3 SpringerMaterials Properties

3.4 Chemical Classes

Other Classes -> Benzoic Acid Derivatives

3.4.1 Food Additives

FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food

3.4.2 Fragrances

Fragrance Ingredient (Hexyl benzoate) -> IFRA transparency List

4 Spectral Information

4.1 1D NMR Spectra

4.1.1 1H NMR Spectra

1 of 2
Instrument Name
Varian CFT-20
Copyright
Copyright © 2009-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
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2 of 2
Source of Spectrum
Sigma-Aldrich Co. LLC.
Source of Sample
Sigma-Aldrich Co. LLC.
Catalog Number
W369101
Copyright
Copyright © 2021-2024 Sigma-Aldrich Co. LLC. - Database Compilation Copyright © 2021 John Wiley & Sons, Inc. All Rights Reserved.
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4.1.2 13C NMR Spectra

Source of Spectrum
Sigma-Aldrich Co. LLC.
Source of Sample
Sigma-Aldrich Co. LLC.
Catalog Number
W369101
Copyright
Copyright © 2021-2024 Sigma-Aldrich Co. LLC. - Database Compilation Copyright © 2021 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
Thumbnail

4.2 Mass Spectrometry

4.2.1 GC-MS

1 of 15
View All
Spectra ID
Instrument Type
EI-B
Ionization Mode
positive
Top 5 Peaks

105.0 99.99

113.0 93.75

77.0 49.83

56.0 28.24

84.0 20.01

Thumbnail
Thumbnail
Notes
instrument=HITACHI RMU-6M
2 of 15
View All
Spectra ID
Instrument Type
EI-B
Ionization Mode
positive
Top 5 Peaks

105.0 99.99

123.0 88.23

77.0 44.67

56.0 28.83

84.0 16.34

Thumbnail
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Notes
instrument=HITACHI RMU-7M

4.2.2 Other MS

1 of 8
View All
Other MS
MASS: 1465 (Atlas of Mass Spectral Data, John Wiley & Sons, New York)
2 of 8
View All
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

105 999

113 938

77 498

56 282

84 200

Thumbnail
Thumbnail
License
CC BY-NC-SA

4.3 UV Spectra

MAX ABSORPTION (ALCOHOL): 228 NM (LOG E= 4.05); 273 NM (LOG E= 2.94); 280 NM (LOG E= 2.85)
Weast, R.C. (ed.). Handbook of Chemistry and Physics. 60th ed. Boca Raton, Florida: CRC Press Inc., 1979., p. C-181
UV: 1-534 (Organic Electronic Spectral Data, Phillips et al, John Wiley & Sons, New York)
Weast, R.C. and M.J. Astle. CRC Handbook of Data on Organic Compounds. Volumes I and II. Boca Raton, FL: CRC Press Inc. 1985., p. V1 224

4.4 IR Spectra

4.4.1 FTIR Spectra

1 of 2
Technique
Between salts
Source of Spectrum
Sigma-Aldrich Co. LLC.
Source of Sample
Sigma-Aldrich Co. LLC.
Catalog Number
W369101
Lot Number
11217AH
Copyright
Copyright © 2021-2024 Sigma-Aldrich Co. LLC. - Database Compilation Copyright © 2021 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
Thumbnail
2 of 2
Technique
BETWEEN SALTS
Source of Sample
Scher Chemicals, Inc.
Copyright
Copyright © 1980, 1981-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
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6 Chemical Vendors

7 Food Additives and Ingredients

7.1 Food Additive Classes

Flavoring Agents
JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT;

7.2 FEMA Flavor Profile

Savory

7.3 FDA Substances Added to Food

Used for (Technical Effect)
FLAVORING AGENT OR ADJUVANT
FEMA Number
3691
GRAS Number
13
JECFA Flavor Number
854

7.4 Associated Foods

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

Chemical Name
HEXYL BENZOATE
Evaluation Year
2001
ADI
No safety concern at current levels of intake when used as a flavouring agent
Tox Monograph

8 Pharmacology and Biochemistry

8.1 Human Metabolite Information

8.1.1 Cellular Locations

Membrane

9 Use and Manufacturing

9.1 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 as a fragrance (e.g., for perfumes, soaps, detergents, and creams); [HSDB]
FRAGRANCE, EG, FOR PERFUMES, SOAPS, DETERGENTS & CREAMS
SRI

9.1.1 Use Classification

Food additives -> Flavoring Agents
Fragrance Ingredients
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT; -> JECFA Functional Classes

9.1.2 Household Products

Household & Commercial/Institutional Products

Information on 1 consumer products that contain Hexyl Benzoate in the following categories is provided:

• Inside the Home

9.2 Methods of Manufacturing

ESTERIFICATION OF BENZOIC ACID WITH N-HEXYL ALCOHOL
SRI

9.3 U.S. Production

(1979) PROBABLY GREATER THAN 4.54X10+5 GRAMS
SRI
(1981) No Data
SRI

9.4 U.S. Imports

(1979) 2.00X10+5 GRAMS (PRINCPL CUSTMS DISTS)
SRI
(1982) 9.99X10+4 GRAMS (PRINCPL CUSTMS DISTS)
SRI

9.5 U.S. Exports

(1979) No Data
SRI
(1981) No Data
SRI

9.6 General Manufacturing Information

EPA TSCA Commercial Activity Status
Benzoic acid, hexyl ester: ACTIVE

10 Identification

10.1 Analytic Laboratory Methods

SEVERAL JASMINE ABSOLUTES (OIL) SAMPLES OF DIFFERENT ORIGIN WERE STUDIED BY GLASS CAPILLARY GAS CHROMATOGRAPHY & BY GLASS CAPILLARY GAS CHROMATOGRAPHY-MASS SPECTROMETRY. ONLY QUANTITATIVE DIFFERENCES WERE OBSERVED. THERE ARE ONLY 15 MAJOR COMPONENTS. ABOUT 100 MINOR CONSTITUENTS WERE IDENTIFIED AFTER FRACTIONATION BY PARTIAL EVAPORATION, PREPARATIVE GAS CHROMATOGRAPHY & CHEM GROUP SEPARATION. N-HEXYL BENZOATE WAS IDENTIFIED AS A CONSTITUENT IN JASMINE ABSOLUTES.
VERZELE M ET AL; CHROMATOGRAPHIC INVESTIGATION OF JASMIN ABSOLUTES; J CHROMATOGR 205(2) 367 (1981)

11 Safety and Hazards

11.1 Hazards Identification

11.1.1 GHS Classification

Note
This chemical does not meet GHS hazard criteria for 93.9% (1546 of 1646) of all reports. Pictograms displayed are for 6.1% (100 of 1646) of reports that indicate hazard statements.
GHS Hazard Statements

Not Classified

Reported as not meeting GHS hazard criteria by 1546 of 1646 companies (only 6.1% companies provided GHS information). For more detailed information, please visit ECHA C&L website.

ECHA C&L Notifications Summary

Aggregated GHS information provided per 1646 reports by companies from 6 notifications to the ECHA C&L Inventory.

Reported as not meeting GHS hazard criteria per 1546 of 1646 reports by companies. For more detailed information, please visit ECHA C&L website.

There are 5 notifications provided by 100 of 1646 reports by companies with hazard statement code(s).

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.

11.1.2 Hazard Classes and Categories

Not Classified

11.1.3 Health Hazards

SYMPTOMS: Symptoms of exposure to this compound may include mild skin and eye irritation.

ACUTE/CHRONIC HAZARDS: This compound is a mild skin and eye irritant. When heated to decomposition it emits acrid smoke and fumes. (NTP, 1992)

National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.

11.1.4 Fire Hazards

This chemical is probably combustible. (NTP, 1992)
National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.

11.1.5 Hazards Summary

A mild skin and eye irritant; [CAMEO] Safe when used as a flavoring agent; [JECFA]

11.2 First Aid Measures

11.2.1 First Aid

EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.

SKIN: IMMEDIATELY flood affected skin with water while removing and isolating all contaminated clothing. Gently wash all affected skin areas thoroughly with soap and water. If symptoms such as redness or irritation develop, IMMEDIATELY call a physician and be prepared to transport the victim to a hospital for treatment.

INHALATION: IMMEDIATELY leave the contaminated area; take deep breaths of fresh air. If symptoms (such as wheezing, coughing, shortness of breath, or burning in the mouth, throat, or chest) develop, call a physician and be prepared to transport the victim to a hospital. Provide proper respiratory protection to rescuers entering an unknown atmosphere. Whenever possible, Self-Contained Breathing Apparatus (SCBA) should be used; if not available, use a level of protection greater than or equal to that advised under Protective Clothing.

INGESTION: DO NOT INDUCE VOMITING. If the victim is conscious and not convulsing, give 1 or 2 glasses of water to dilute the chemical and IMMEDIATELY call a hospital or poison control center. Be prepared to transport the victim to a hospital if advised by a physician. If the victim is convulsing or unconscious, do not give anything by mouth, ensure that the victim's airway is open and lay the victim on his/her side with the head lower than the body. DO NOT INDUCE VOMITING. IMMEDIATELY transport the victim to a hospital. (NTP, 1992)

National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.

11.3 Fire Fighting

Fires involving this material can be controlled with a dry chemical, carbon dioxide or Halon extinguisher. (NTP, 1992)
National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.

11.4 Handling and Storage

11.4.1 Nonfire Spill Response

SMALL SPILLS AND LEAKAGE: If you spill this chemical, FIRST REMOVE ALL SOURCES OF IGNITION. Then, use absorbent paper to pick up all liquid spill material. Your contaminated clothing and absorbent paper should be sealed in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with 60-70% ethanol followed by washing with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.

STORAGE PRECAUTIONS: You should store this material at ambient temperatures. (NTP, 1992)

National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.

11.5 Exposure Control and Personal Protection

11.5.1 Personal Protective Equipment (PPE)

RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. (NTP, 1992)
National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.

11.6 Stability and Reactivity

11.6.1 Air and Water Reactions

Insoluble in water.

11.6.2 Reactive Group

Esters, Sulfate Esters, Phosphate Esters, Thiophosphate Esters, and Borate Esters

11.6.3 Reactivity Profile

HEXYL BENZOATE is an ester. Esters react with acids to liberate heat along with alcohols and acids. Strong oxidizing acids may cause a vigorous reaction that is sufficiently exothermic to ignite the reaction products. Heat is also generated by the interaction of esters with caustic solutions. Flammable hydrogen is generated by mixing esters with alkali metals and hydrides.

11.7 Regulatory Information

The Australian Inventory of Industrial Chemicals
Chemical: Benzoic acid, hexyl ester
REACH Registered Substance
New Zealand EPA Inventory of Chemical Status
Benzoic acid, hexyl ester: Does not have an individual approval but may be used under an appropriate group standard

11.8 Other Safety Information

Chemical Assessment
IMAP assessments - Benzoic acid, hexyl ester: Human health tier I assessment

12 Toxicity

12.1 Toxicological Information

12.1.1 Acute Effects

13 Literature

13.1 Consolidated References

13.2 Springer Nature References

13.3 Thieme References

13.4 Chemical Co-Occurrences in Literature

13.5 Chemical-Gene Co-Occurrences in Literature

13.6 Chemical-Disease Co-Occurrences in Literature

14 Patents

14.1 Depositor-Supplied Patent Identifiers

14.2 WIPO PATENTSCOPE

14.3 Chemical Co-Occurrences in Patents

14.4 Chemical-Disease Co-Occurrences in Patents

14.5 Chemical-Gene Co-Occurrences in Patents

15 Biological Test Results

15.1 BioAssay Results

16 Taxonomy

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

17 Classification

17.1 ChEBI Ontology

17.2 ChemIDplus

17.3 CAMEO Chemicals

17.4 UN GHS Classification

17.5 EPA CPDat Classification

17.6 NORMAN Suspect List Exchange Classification

17.7 EPA DSSTox Classification

17.8 Consumer Product Information Database Classification

17.9 EPA TSCA and CDR Classification

17.10 LOTUS Tree

17.11 EPA Substance Registry Services Tree

17.12 MolGenie Organic Chemistry Ontology

18 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
    CAMEO Chemical Reactivity Classification
    https://cameochemicals.noaa.gov/browse/react
  3. CAS Common Chemistry
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    https://creativecommons.org/licenses/by-nc/4.0/
  4. ChemIDplus
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  5. EPA Chemicals under the TSCA
    EPA TSCA Classification
    https://www.epa.gov/tsca-inventory
  6. EPA DSSTox
    CompTox Chemicals Dashboard Chemical Lists
    https://comptox.epa.gov/dashboard/chemical-lists/
  7. European Chemicals Agency (ECHA)
    LICENSE
    Use of the information, documents and data from the ECHA website is subject to the terms and conditions of this Legal Notice, and subject to other binding limitations provided for under applicable law, the information, documents and data made available on the ECHA website may be reproduced, distributed and/or used, totally or in part, for non-commercial purposes provided that ECHA is acknowledged as the source: "Source: European Chemicals Agency, http://echa.europa.eu/". Such acknowledgement must be included in each copy of the material. ECHA permits and encourages organisations and individuals to create links to the ECHA website under the following cumulative conditions: Links can only be made to webpages that provide a link to the Legal Notice page.
    https://echa.europa.eu/web/guest/legal-notice
  8. FDA Global Substance Registration System (GSRS)
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    https://www.fda.gov/about-fda/about-website/website-policies#linking
  9. Hazardous Substances Data Bank (HSDB)
  10. Human Metabolome Database (HMDB)
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    http://www.hmdb.ca/citing
  11. International Fragrance Association (IFRA)
    LICENSE
    (c) The International Fragrance Association, 2007-2021. All rights reserved.
    https://ifrafragrance.org/links/copyright
  12. New Zealand Environmental Protection Authority (EPA)
    LICENSE
    This work is licensed under the Creative Commons Attribution-ShareAlike 4.0 International licence.
    https://www.epa.govt.nz/about-this-site/general-copyright-statement/
  13. Haz-Map, Information on Hazardous Chemicals and Occupational Diseases
    LICENSE
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    https://haz-map.com/About
  14. Joint FAO/WHO Expert Committee on Food Additives (JECFA)
    LICENSE
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    https://www.who.int/about/policies/publishing/copyright
  15. ChEBI
  16. LOTUS - the natural products occurrence database
    LICENSE
    The code for LOTUS is released under the GNU General Public License v3.0.
    https://lotus.nprod.net/
  17. ChEMBL
    LICENSE
    Access to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).
    http://www.ebi.ac.uk/Information/termsofuse.html
  18. Consumer Product Information Database (CPID)
    LICENSE
    Copyright (c) 2024 DeLima Associates. All rights reserved. Unless otherwise indicated, all materials from CPID are copyrighted by DeLima Associates. No part of these materials, either text or image may be used for any purpose other than for personal use. Therefore, reproduction, modification, storage in a retrieval system or retransmission, in any form or by any means, electronic, mechanical or otherwise, for reasons other than personal use, is strictly prohibited without prior written permission.
    https://www.whatsinproducts.com/contents/view/1/6
    Consumer Products Category Classification
    https://www.whatsinproducts.com/
  19. EPA Chemical and Products Database (CPDat)
  20. EU Food Improvement Agents
  21. FDA Substances Added to Food
    LICENSE
    Unless otherwise noted, the contents of the FDA website (www.fda.gov), both text and graphics, are not copyrighted. They are in the public domain and may be republished, reprinted and otherwise used freely by anyone without the need to obtain permission from FDA. Credit to the U.S. Food and Drug Administration as the source is appreciated but not required.
    https://www.fda.gov/about-fda/about-website/website-policies#linking
  22. Flavor and Extract Manufacturers Association (FEMA)
  23. FooDB
    LICENSE
    FooDB is offered to the public as a freely available resource. Use and re-distribution of the data, in whole or in part, for commercial purposes requires explicit permission of the authors and explicit acknowledgment of the source material (FooDB) and the original publication.
    https://foodb.ca/about
  24. MassBank Europe
  25. MassBank of North America (MoNA)
    LICENSE
    The content of the MoNA database is licensed under CC BY 4.0.
    https://mona.fiehnlab.ucdavis.edu/documentation/license
  26. NIST Mass Spectrometry Data Center
    LICENSE
    Data covered by the Standard Reference Data Act of 1968 as amended.
    https://www.nist.gov/srd/public-law
    Benzoic acid, hexyl ester
    http://www.nist.gov/srd/nist1a.cfm
  27. SpectraBase
  28. Japan Chemical Substance Dictionary (Nikkaji)
  29. KNApSAcK Species-Metabolite Database
  30. Natural Product Activity and Species Source (NPASS)
  31. Metabolomics Workbench
  32. Springer Nature
  33. SpringerMaterials
  34. Thieme Chemistry
    LICENSE
    The Thieme Chemistry contribution within PubChem is provided under a CC-BY-NC-ND 4.0 license, unless otherwise stated.
    https://creativecommons.org/licenses/by-nc-nd/4.0/
  35. Wikidata
  36. PubChem
  37. GHS Classification (UNECE)
  38. 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/
    NORMAN Suspect List Exchange Classification
    https://www.norman-network.com/nds/SLE/
  39. EPA Substance Registry Services
  40. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
  41. PATENTSCOPE (WIPO)
CONTENTS