An official website of the United States government

1-(trans-4-Pentylcyclohexyl)-4-propylbenzene

PubChem CID
576134
Structure
1-(trans-4-Pentylcyclohexyl)-4-propylbenzene_small.png
1-(trans-4-Pentylcyclohexyl)-4-propylbenzene_3D_Structure.png
Molecular Formula
Synonyms
  • 82991-48-8
  • 1-(trans-4-Pentylcyclohexyl)-4-propylbenzene
  • 1-(4-Pentylcyclohexyl)-4-propylbenzene
  • 4-PROPYL-1-(TRANS-4-PENTYLCYCLOHEXYL)-BENZENE
  • Benzene, 1-(trans-4-pentylcyclohexyl)-4-propyl-
Molecular Weight
272.5 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2005-03-27
  • Modify:
    2024-12-07

1 Structures

1.1 2D Structure

Chemical Structure Depiction
1-(trans-4-Pentylcyclohexyl)-4-propylbenzene.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-(4-pentylcyclohexyl)-4-propylbenzene
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C20H32/c1-3-5-6-8-18-11-15-20(16-12-18)19-13-9-17(7-4-2)10-14-19/h9-10,13-14,18,20H,3-8,11-12,15-16H2,1-2H3
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

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

2.1.4 SMILES

CCCCCC1CCC(CC1)C2=CC=C(C=C2)CCC
Computed by OEChem 2.3.0 (PubChem release 2021.10.14)

2.2 Molecular Formula

C20H32
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

82991-48-8
84257-59-0

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
272.5 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
8.2
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
0
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
272.250401021 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
272.250401021 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
0Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
20
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
228
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)

4 Spectral Information

4.1 Mass Spectrometry

4.1.1 GC-MS

1 of 3
View All
NIST Number
141780
Library
Main library
Total Peaks
53
m/z Top Peak
117
m/z 2nd Highest
146
m/z 3rd Highest
91
Thumbnail
Thumbnail
2 of 3
View All
Source of Spectrum
Chemical Concepts, A Wiley Division, Weinheim, Germany
Copyright
Copyright © 2002-2024 Wiley-VCH Verlag GmbH & Co. KGaA. All Rights Reserved.
Thumbnail
Thumbnail

6 Chemical Vendors

7 Use and Manufacturing

7.1 General Manufacturing Information

EPA TSCA Commercial Activity Status
Benzene, 1-(trans-4-pentylcyclohexyl)-4-propyl-: 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

GHS Hazard Statements

Not Classified

Reported as not meeting GHS hazard criteria by 1 of 1 companies. For more detailed information, please visit ECHA C&L website.

8.1.2 Hazard Classes and Categories

Not Classified

8.2 Regulatory Information

REACH Registered Substance

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

10.4 Chemical-Gene Co-Occurrences in Patents

11 Classification

11.1 ChemIDplus

11.2 UN GHS Classification

11.3 NORMAN Suspect List Exchange Classification

11.4 EPA DSSTox Classification

11.5 EPA TSCA and CDR Classification

11.6 EPA Substance Registry Services Tree

11.7 MolGenie Organic Chemistry Ontology

12 Information Sources

  1. ChemIDplus
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  2. EPA Chemicals under the TSCA
    Benzene, 1-(trans-4-pentylcyclohexyl)-4-propyl-
    https://www.epa.gov/chemicals-under-tsca
    EPA TSCA Classification
    https://www.epa.gov/tsca-inventory
  3. EPA DSSTox
    Benzene, 1-(trans-4-pentylcyclohexyl)-4-propyl-
    https://comptox.epa.gov/dashboard/DTXSID00888603
    1-(4-Pentylcyclohexyl)-4-propylbenzene
    https://comptox.epa.gov/dashboard/DTXSID701004543
    CompTox Chemicals Dashboard Chemical Lists
    https://comptox.epa.gov/dashboard/chemical-lists/
  4. 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
    1-(4-trans-Pentylcyclohexyl)-4-propylbenzene
    https://chem.echa.europa.eu/100.125.038
  5. Japan Chemical Substance Dictionary (Nikkaji)
  6. 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
    Benzene, 1-(4-pentylcyclohexyl)-4-propyl
    http://www.nist.gov/srd/nist1a.cfm
  7. SpectraBase
    BENZENE, 1-(4-PENTYLCYCLOHEXYL)-4-PROPYL-
    https://spectrabase.com/spectrum/8VQl2SwuT86
    1-(4-Pentylcyclohexyl)-4-propylbenzene
    https://spectrabase.com/spectrum/HP9NeFOXhVj
  8. Wikidata
    1-(4-Pentylcyclohexyl)-4-propylbenzene
    https://www.wikidata.org/wiki/Q82999609
  9. PubChem
  10. GHS Classification (UNECE)
  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. EPA Substance Registry Services
  13. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
  14. PATENTSCOPE (WIPO)
CONTENTS