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alpha-Ethyl-2,2,6-trimethylcyclohexanepropanol

PubChem CID
108424
Structure
alpha-Ethyl-2,2,6-trimethylcyclohexanepropanol_small.png
alpha-Ethyl-2,2,6-trimethylcyclohexanepropanol_3D_Structure.png
Molecular Formula
Synonyms
  • 5-(2,6,6-Trimethylcyclohexyl)pentan-3-ol
  • 60241-52-3
  • EINECS 262-115-4
  • alpha-Ethyl-2,2,6-trimethylcyclohexanepropanol
  • Cyclohexanepropanol, alpha-ethyl-2,2,6-trimethyl-
Molecular Weight
212.37 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2005-08-08
  • Modify:
    2024-12-07

1 Structures

1.1 2D Structure

Chemical Structure Depiction
alpha-Ethyl-2,2,6-trimethylcyclohexanepropanol.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-(2,2,6-trimethylcyclohexyl)pentan-3-ol
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C14H28O/c1-5-12(15)8-9-13-11(2)7-6-10-14(13,3)4/h11-13,15H,5-10H2,1-4H3
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

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

2.1.4 SMILES

CCC(CCC1C(CCCC1(C)C)C)O
Computed by OEChem 2.3.0 (PubChem release 2021.10.14)

2.2 Molecular Formula

C14H28O
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

60241-52-3

2.3.2 European Community (EC) Number

2.3.3 DSSTox Substance ID

2.3.4 Nikkaji Number

2.3.5 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
212.37 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
4.9
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
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
212.214015512 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
212.214015512 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
20.2Ų
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
186
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
3
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 Endocrine Disruptors

Potential endocrine disrupting compound
S109 | PARCEDC | List of 7074 potential endocrine disrupting compounds (EDCs) by PARC T4.2 | DOI:10.5281/zenodo.10944198

3.2.2 Fragrances

Fragrance Ingredient (Cyclohexanepropanol, α-ethyl-2,2,6-trimethyl-) -> IFRA transparency List

5 Chemical Vendors

6 Use and Manufacturing

6.1 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

6.1.1 Use Classification

Fragrance Ingredients

6.2 General Manufacturing Information

EPA TSCA Commercial Activity Status
Cyclohexanepropanol, .alpha.-ethyl-2,2,6-trimethyl-: ACTIVE

7 Safety and Hazards

7.1 Hazards Identification

7.1.1 GHS Classification

Pictogram(s)
Irritant
Environmental Hazard
Signal
Warning
GHS Hazard Statements

H315 (26%): Causes skin irritation [Warning Skin corrosion/irritation]

H411 (74%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

Precautionary Statement Codes

P264, P273, P280, P302+P352, P321, P332+P317, P362+P364, P391, 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 50 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

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.

7.1.2 Hazard Classes and Categories

Skin Irrit. 2 (26%)

Aquatic Chronic 2 (74%)

7.2 Regulatory Information

The Australian Inventory of Industrial Chemicals
Chemical: Cyclohexanepropanol, .alpha.-ethyl-2,2,6-trimethyl-
New Zealand EPA Inventory of Chemical Status
alpha-Ethyl-2,2,6-trimethylcyclohexanepropanol: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

8 Literature

8.1 Consolidated References

8.2 Chemical Co-Occurrences in Literature

9 Patents

9.1 Depositor-Supplied Patent Identifiers

9.2 WIPO PATENTSCOPE

9.3 Chemical Co-Occurrences in Patents

10 Classification

10.1 ChemIDplus

10.2 UN GHS Classification

10.3 EPA CPDat Classification

10.4 NORMAN Suspect List Exchange Classification

10.5 EPA DSSTox Classification

10.6 EPA TSCA and CDR Classification

10.7 EPA Substance Registry Services Tree

10.8 MolGenie Organic Chemistry Ontology

11 Information Sources

  1. Australian Industrial Chemicals Introduction Scheme (AICIS)
    Cyclohexanepropanol, .alpha.-ethyl-2,2,6-trimethyl-
    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/
    α-Ethyl-2,2,6-trimethylcyclohexanepropanol
    https://commonchemistry.cas.org/detail?cas_rn=60241-52-3
  3. ChemIDplus
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  4. EPA Chemicals under the TSCA
    Cyclohexanepropanol, .alpha.-ethyl-2,2,6-trimethyl-
    https://www.epa.gov/chemicals-under-tsca
    EPA TSCA Classification
    https://www.epa.gov/tsca-inventory
  5. EPA DSSTox
    Cyclohexanepropanol, .alpha.-ethyl-2,2,6-trimethyl-
    https://comptox.epa.gov/dashboard/DTXSID60886165
    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. International Fragrance Association (IFRA)
    LICENSE
    (c) The International Fragrance Association, 2007-2021. All rights reserved.
    https://ifrafragrance.org/links/copyright
  8. 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/
  9. EPA Chemical and Products Database (CPDat)
    Cyclohexanepropanol, .alpha.-ethyl-2,2,6-trimethyl-
    https://comptox.epa.gov/dashboard/DTXSID60886165#exposure
  10. Japan Chemical Substance Dictionary (Nikkaji)
  11. 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/
  12. Wikidata
    Cyclohexanepropanol, .alpha.-ethyl-2,2,6-trimethyl-
    https://www.wikidata.org/wiki/Q82864933
  13. PubChem
  14. GHS Classification (UNECE)
  15. EPA Substance Registry Services
  16. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
  17. PATENTSCOPE (WIPO)
CONTENTS