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1,1,2,3-Tetramethylcyclohexane

PubChem CID
549623
Structure
1,1,2,3-Tetramethylcyclohexane_small.png
1,1,2,3-Tetramethylcyclohexane_3D_Structure.png
Molecular Formula
Synonyms
  • 1,1,2,3-Tetramethylcyclohexane
  • Cyclohexane, 1,1,2,3-tetramethyl-
  • 6783-92-2
  • DTXSID00880783
  • BUOAKQCLRBVIOX-UHFFFAOYSA-N
Molecular Weight
140.27 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2005-03-27
  • Modify:
    2025-01-25

1 Structures

1.1 2D Structure

Chemical Structure Depiction
1,1,2,3-Tetramethylcyclohexane.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1,1,2,3-tetramethylcyclohexane
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C10H20/c1-8-6-5-7-10(3,4)9(8)2/h8-9H,5-7H2,1-4H3
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

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

2.1.4 SMILES

CC1CCCC(C1C)(C)C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C10H20
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

6783-92-2

2.3.2 DSSTox Substance ID

2.3.3 Lipid Maps ID (LM_ID)

2.3.4 Metabolomics Workbench ID

2.3.5 Nikkaji Number

2.3.6 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
140.27 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
4.4
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
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
140.156500638 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
140.156500638 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
0 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
10
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
113
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 Experimental Properties

3.2.1 Kovats Retention Index

Semi-standard non-polar
956.6 , 958.6

3.3 Chemical Classes

3.3.1 Lipids

Fatty Acyls [FA] -> Hydrocarbons [FA11]

4 Spectral Information

4.1 Mass Spectrometry

4.1.1 GC-MS

1 of 3
View All
NIST Number
69813
Library
Main library
Total Peaks
44
m/z Top Peak
69
m/z 2nd Highest
41
m/z 3rd Highest
70
Thumbnail
Thumbnail
2 of 3
View All
Source of Spectrum
XW-587-0-0
Copyright
Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
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6 Chemical Vendors

7 Literature

7.1 Consolidated References

7.2 Springer Nature References

7.3 Chemical Co-Occurrences in Literature

8 Patents

8.1 Depositor-Supplied Patent Identifiers

8.2 WIPO PATENTSCOPE

8.3 Chemical Co-Occurrences in Patents

8.4 Chemical-Disease Co-Occurrences in Patents

8.5 Chemical-Gene Co-Occurrences in Patents

9 Classification

9.1 LIPID MAPS Classification

9.2 ChemIDplus

9.3 NORMAN Suspect List Exchange Classification

9.4 EPA DSSTox Classification

9.5 EPA Substance Registry Services Tree

10 Information Sources

  1. ChemIDplus
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  2. EPA DSSTox
    cyclohexane, 1,1,2,3-tetramethyl-
    https://comptox.epa.gov/dashboard/DTXSID00880783
    CompTox Chemicals Dashboard Chemical Lists
    https://comptox.epa.gov/dashboard/chemical-lists/
  3. Japan Chemical Substance Dictionary (Nikkaji)
  4. LIPID MAPS
    Lipid Classification
    https://www.lipidmaps.org/
  5. Metabolomics Workbench
  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
    Cyclohexane, 1,1,2,3-tetramethyl-
    http://www.nist.gov/srd/nist1a.cfm
  7. SpectraBase
    Cyclohexane, 1,1,2,3-tetramethyl-, cis-
    https://spectrabase.com/spectrum/4y49aVk9FVr
    Cyclohexane, 1,1,2,3-tetramethyl-, cis-
    https://spectrabase.com/spectrum/7Y6mVV6EE3d
  8. Springer Nature
  9. Wikidata
    cyclohexane, 1,1,2,3-tetramethyl-
    https://www.wikidata.org/wiki/Q82862157
  10. PubChem
  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. PATENTSCOPE (WIPO)
CONTENTS