An official website of the United States government

3-(4-Methylcyclohex-3-en-1-yl)butan-1-ol

PubChem CID
85903
Structure
3-(4-Methylcyclohex-3-en-1-yl)butan-1-ol_small.png
3-(4-Methylcyclohex-3-en-1-yl)butan-1-ol_3D_Structure.png
Molecular Formula
Synonyms
  • 15760-18-6
  • 3-(4-methylcyclohex-3-en-1-yl)butan-1-ol
  • CYCLOMETHYLENECITRONELLOL
  • methylcyclohexenyl butanol
  • 3-Cyclohexene-1-propanol, .gamma.,4-dimethyl-
Molecular Weight
168.28 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2005-08-08
  • Modify:
    2025-01-04

1 Structures

1.1 2D Structure

Chemical Structure Depiction
3-(4-Methylcyclohex-3-en-1-yl)butan-1-ol.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-(4-methylcyclohex-3-en-1-yl)butan-1-ol
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C11H20O/c1-9-3-5-11(6-4-9)10(2)7-8-12/h3,10-12H,4-8H2,1-2H3
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

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

2.1.4 SMILES

CC1=CCC(CC1)C(C)CCO
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C11H20O
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

15760-18-6

2.3.2 Deprecated CAS

50450-52-7

2.3.3 European Community (EC) Number

2.3.4 UNII

2.3.5 DSSTox Substance ID

2.3.6 Nikkaji Number

2.3.7 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
168.28 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
2.6
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
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
168.151415257 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
168.151415257 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
12
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
160
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
2
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 Chemical Classes

3.2.1 Fragrances

Fragrance Ingredient (3-(4-Methyl-3-cyclohexenyl)butanol) -> IFRA transparency List

4 Spectral Information

4.1 1D NMR Spectra

4.1.1 13C NMR Spectra

1 of 2
Instrument Name
Bruker AM-270
Copyright
Copyright © 2002-2024 Wiley-VCH Verlag GmbH & Co. KGaA. All Rights Reserved.
Thumbnail
Thumbnail
2 of 2
Instrument Name
Bruker AM-270
Copyright
Copyright © 2002-2024 Wiley-VCH Verlag GmbH & Co. KGaA. All Rights Reserved.
Thumbnail
Thumbnail

4.2 Mass Spectrometry

4.2.1 GC-MS

Source of Spectrum
Prof. L. Mondello (Chromaleont s.r.l./Univ. Messina, Italy)
Copyright
Database Compilation Copyright © 2023-2024 John Wiley and Sons, Inc. Copyright © 2023-2024 John Wiley and Sons, Inc., Portions Copyright Wiley-VCH GmbH, Adams Library under license from Diablo Analytical. All Rights Reserved.
Thumbnail
Thumbnail

4.3 IR Spectra

4.3.1 FTIR Spectra

Instrument Name
Bruker IFS 85
Technique
Cell
Copyright
Copyright © 1989, 1990-2024 Wiley-VCH Verlag GmbH & Co. KGaA. All Rights Reserved.
Thumbnail
Thumbnail

6 Chemical Vendors

7 Use and Manufacturing

7.1 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

7.1.1 Use Classification

Fragrance Ingredients

7.2 General Manufacturing Information

EPA TSCA Commercial Activity Status
3-Cyclohexene-1-propanol, .gamma.,4-dimethyl-: ACTIVE
EPA TSCA Regulatory Flag
PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

8 Safety and Hazards

8.1 Hazards Identification

8.1.1 GHS Classification

Note
Pictograms displayed are for 94.2% (1381 of 1466) of reports that indicate hazard statements. This chemical does not meet GHS hazard criteria for 5.8% (85 of 1466) of reports.
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements

H315 (94.2%): Causes skin irritation [Warning Skin corrosion/irritation]

H317 (94.2%): May cause an allergic skin reaction [Warning Sensitization, Skin]

Precautionary Statement Codes

P261, P264, P272, P280, P302+P352, P321, P332+P317, P333+P317, P362+P364, and P501

(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 1466 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Reported as not meeting GHS hazard criteria per 85 of 1466 reports by companies. For more detailed information, please visit ECHA C&L website.

There are 2 notifications provided by 1381 of 1466 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.

8.1.2 Hazard Classes and Categories

Skin Irrit. 2 (94.2%)

Skin Sens. 1B (94.2%)

8.2 Regulatory Information

The Australian Inventory of Industrial Chemicals
Chemical: 3-Cyclohexene-1-propanol, .gamma.,4-dimethyl-
New Zealand EPA Inventory of Chemical Status
3-Cyclohexene-1-propanol, .gamma.,4-dimethyl-: Does not have an individual approval but may be used under an appropriate group standard

9 Literature

9.1 Consolidated References

10 Patents

10.1 Depositor-Supplied Patent Identifiers

10.2 WIPO PATENTSCOPE

10.3 Chemical Co-Occurrences in Patents

11 Classification

11.1 ChemIDplus

11.2 UN GHS Classification

11.3 EPA CPDat Classification

11.4 NORMAN Suspect List Exchange Classification

11.5 EPA DSSTox Classification

11.6 EPA TSCA and CDR Classification

11.7 EPA Substance Registry Services Tree

11.8 MolGenie Organic Chemistry Ontology

12 Information Sources

  1. Australian Industrial Chemicals Introduction Scheme (AICIS)
    3-Cyclohexene-1-propanol, .gamma.,4-dimethyl-
    https://services.industrialchemicals.gov.au/search-inventory/
  2. CAS Common Chemistry
    LICENSE
    The data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.
    https://creativecommons.org/licenses/by-nc/4.0/
  3. ChemIDplus
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  4. EPA Chemicals under the TSCA
    3-Cyclohexene-1-propanol, .gamma.,4-dimethyl-
    https://www.epa.gov/chemicals-under-tsca
    EPA TSCA Classification
    https://www.epa.gov/tsca-inventory
  5. EPA DSSTox
    3-(4-Methylcyclohex-3-en-1-yl)butan-1-ol
    https://comptox.epa.gov/dashboard/DTXSID3051755
    CompTox Chemicals Dashboard Chemical Lists
    https://comptox.epa.gov/dashboard/chemical-lists/
  6. 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
  7. FDA Global Substance Registration System (GSRS)
    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
  8. International Fragrance Association (IFRA)
    LICENSE
    (c) The International Fragrance Association, 2007-2021. All rights reserved.
    https://ifrafragrance.org/links/copyright
  9. 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/
  10. EPA Chemical and Products Database (CPDat)
    3-(4-Methylcyclohex-3-en-1-yl)butan-1-ol
    https://comptox.epa.gov/dashboard/DTXSID3051755#exposure
  11. Japan Chemical Substance Dictionary (Nikkaji)
  12. SpectraBase
    3-(4-Methyl-3-cyclohexenyl)butanol
    https://spectrabase.com/spectrum/AzK5FGvTvTs
    G,4-Dimethyl-3-cyclohexene-1-propanol
    https://spectrabase.com/spectrum/E9wQU5dvspd
    G,4-Dimethyl-3-cyclohexene-1-propanol
    https://spectrabase.com/spectrum/8VUpCz18Fcf
    Butanol <3-(4-methyl-, 3-cyclohexenyl)->
    https://spectrabase.com/spectrum/7bukymGcVco
  13. Wikidata
    methylcyclohexenyl butanol
    https://www.wikidata.org/wiki/Q27283083
  14. PubChem
  15. GHS Classification (UNECE)
  16. 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/
  17. EPA Substance Registry Services
  18. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
  19. PATENTSCOPE (WIPO)
CONTENTS