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4'-(Trans-4-pentylcyclohexyl)-[1,1'-biphenyl]-4-carbonitrile

PubChem CID
106491
Structure
4'-(Trans-4-pentylcyclohexyl)-[1,1'-biphenyl]-4-carbonitrile_small.png
4'-(Trans-4-pentylcyclohexyl)-[1,1'-biphenyl]-4-carbonitrile_3D_Structure.png
Molecular Formula
Synonyms
  • 68065-81-6
  • 4'-(Trans-4-pentylcyclohexyl)-[1,1'-biphenyl]-4-carbonitrile
  • trans-4'-(4-Pentylcyclohexyl)-4-biphenylcarbonitrile
  • 4-[4-(4-pentylcyclohexyl)phenyl]benzonitrile
  • [1,1'-Biphenyl]-4-carbonitrile, 4'-(trans-4-pentylcyclohexyl)-
Molecular Weight
331.5 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2005-03-27
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
4'-(Trans-4-pentylcyclohexyl)-[1,1'-biphenyl]-4-carbonitrile.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-[4-(4-pentylcyclohexyl)phenyl]benzonitrile
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C24H29N/c1-2-3-4-5-19-6-10-21(11-7-19)23-14-16-24(17-15-23)22-12-8-20(18-25)9-13-22/h8-9,12-17,19,21H,2-7,10-11H2,1H3
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

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

2.1.4 SMILES

CCCCCC1CCC(CC1)C2=CC=C(C=C2)C3=CC=C(C=C3)C#N
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C24H29N
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

68065-81-6

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
331.5 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
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
331.229999929 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
331.229999929 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
23.8 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
25
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
409
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 4
View All
NIST Number
141830
Library
Main library
Total Peaks
63
m/z Top Peak
205
m/z 2nd Highest
192
m/z 3rd Highest
218
Thumbnail
Thumbnail
2 of 4
View All
NIST Number
204013
Library
Main library
Total Peaks
63
m/z Top Peak
205
m/z 2nd Highest
192
m/z 3rd Highest
218
Thumbnail
Thumbnail

6 Chemical Vendors

7 Use and Manufacturing

7.1 General Manufacturing Information

EPA TSCA Commercial Activity Status
[1,1'-Biphenyl]-4-carbonitrile, 4'-(trans-4-pentylcyclohexyl)-: ACTIVE

8 Safety and Hazards

8.1 Hazards Identification

8.1.1 GHS Classification

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements

H302+H312+H332 (50%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

H312 (50%): Harmful in contact with skin [Warning Acute toxicity, dermal]

H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]

H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

H332 (50%): Harmful if inhaled [Warning Acute toxicity, inhalation]

H413 (50%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]

Precautionary Statement Codes

P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P321, P330, P332+P317, P337+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 2 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.

8.1.2 Hazard Classes and Categories

Acute Tox. 4 (50%)

Acute Tox. 4 (50%)

Skin Irrit. 2 (50%)

Eye Irrit. 2 (50%)

Acute Tox. 4 (50%)

Aquatic Chronic 4 (50%)

8.2 Regulatory Information

The Australian Inventory of Industrial Chemicals
Chemical: [1,1'-Biphenyl]-4-carbonitrile, 4'-(4-pentylcyclohexyl)-, trans-

9 Literature

9.1 Consolidated References

9.2 Springer Nature References

9.3 Thieme References

9.4 Chemical Co-Occurrences in Literature

10 Patents

10.1 Depositor-Supplied Patent Identifiers

10.2 WIPO PATENTSCOPE

10.3 Chemical Co-Occurrences in Patents

10.4 Chemical-Disease 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. Australian Industrial Chemicals Introduction Scheme (AICIS)
    [1,1'-Biphenyl]-4-carbonitrile, 4'-(4-pentylcyclohexyl)-, trans-
    https://services.industrialchemicals.gov.au/search-inventory/
  2. ChemIDplus
    (1,1'-Biphenyl)-4-carbonitrile, 4'-(trans-4-pentylcyclohexyl)-
    https://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0068065816
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  3. EPA Chemicals under the TSCA
    [1,1'-Biphenyl]-4-carbonitrile, 4'-(trans-4-pentylcyclohexyl)-
    https://www.epa.gov/chemicals-under-tsca
    EPA TSCA Classification
    https://www.epa.gov/tsca-inventory
  4. EPA DSSTox
    [1,1'-Biphenyl]-4-carbonitrile, 4'-(trans-4-pentylcyclohexyl)-
    https://comptox.epa.gov/dashboard/DTXSID80887134
    CompTox Chemicals Dashboard Chemical Lists
    https://comptox.epa.gov/dashboard/chemical-lists/
  5. 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
    trans-4'-(4-pentylcyclohexyl)[1,1'-biphenyl]-4-carbonitrile
    https://echa.europa.eu/substance-information/-/substanceinfo/100.062.103
    trans-4'-(4-pentylcyclohexyl)[1,1'-biphenyl]-4-carbonitrile (EC: 268-333-6)
    https://echa.europa.eu/information-on-chemicals/cl-inventory-database/-/discli/details/13259
  6. Japan Chemical Substance Dictionary (Nikkaji)
  7. 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
    [1,1'-Biphenyl]-4-carbonitrile, 4'-(4-pentylcyclohexyl)-, trans-
    http://www.nist.gov/srd/nist1a.cfm
  8. SpectraBase
    [1,1'-BIPHENYL]-4-CARBONITRILE, 4'-(4-PENTYLCYCLOHEXYL)-
    https://spectrabase.com/spectrum/8ZgdGVcsuAJ
  9. Springer Nature
  10. 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/
  11. Wikidata
    4'-(Trans-4-pentylcyclohexyl)-[1,1'-biphenyl]-4-carbonitrile
    https://www.wikidata.org/wiki/Q126677795
  12. PubChem
  13. GHS Classification (UNECE)
  14. 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/
  15. EPA Substance Registry Services
  16. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
  17. PATENTSCOPE (WIPO)
CONTENTS