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DL-3,4-Dicyclohexyl-2,2,5,5-tetramethylhexane

PubChem CID
546182
Structure
DL-3,4-Dicyclohexyl-2,2,5,5-tetramethylhexane_small.png
DL-3,4-Dicyclohexyl-2,2,5,5-tetramethylhexane_3D_Structure.png
Molecular Formula
Synonyms
  • YOQYKLJENHAOQM-UHFFFAOYSA-N
  • DL-3,4-Dicyclohexyl-2,2,5,5-tetramethylhexane
  • (1-tert-Butyl-2-cyclohexyl-3,3-dimethylbutyl)cyclohexane #
  • Cyclohexane, 1,1'-[1,2-bis(1,1-dimethylethyl)-1,2-ethanediyl]bis-, (R*,R*)-(.+/-.)-
Molecular Weight
306.6 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2005-03-27
  • Modify:
    2025-01-25

1 Structures

1.1 2D Structure

Chemical Structure Depiction
DL-3,4-Dicyclohexyl-2,2,5,5-tetramethylhexane.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(4-cyclohexyl-2,2,5,5-tetramethylhexan-3-yl)cyclohexane
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C22H42/c1-21(2,3)19(17-13-9-7-10-14-17)20(22(4,5)6)18-15-11-8-12-16-18/h17-20H,7-16H2,1-6H3
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

YOQYKLJENHAOQM-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

CC(C)(C)C(C1CCCCC1)C(C2CCCCC2)C(C)(C)C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C22H42
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
306.6 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
9.7
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
0
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
5
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
306.328651340 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
306.328651340 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
0 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
22
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
281
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
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 2019.01.04)

4 Spectral Information

4.1 1D NMR Spectra

4.1.1 13C NMR Spectra

1 of 2
Copyright
Copyright © 2002-2024 Wiley-VCH Verlag GmbH & Co. KGaA. All Rights Reserved.
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Copyright
Copyright © 2002-2024 Wiley-VCH Verlag GmbH & Co. KGaA. All Rights Reserved.
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4.2 Mass Spectrometry

4.2.1 GC-MS

1 of 4
View All
NIST Number
65580
Library
Main library
Total Peaks
16
m/z Top Peak
57
m/z 2nd Highest
97
m/z 3rd Highest
41
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2 of 4
View All
NIST Number
65579
Library
Main library
Total Peaks
25
m/z Top Peak
97
m/z 2nd Highest
57
m/z 3rd Highest
83
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6 Information Sources

  1. 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'-[1,2-bis(1,1-dimethylethyl)-1,2-ethanediyl]bis-, (R*,R*)-(.+/-.)-
    http://www.nist.gov/srd/nist1a.cfm
  2. SpectraBase
    Cyclohexane, 1,1'-[1,2-bis(1,1-dimethylethyl)-1,2-ethanediyl]bis-, (R*,S*)-
    https://spectrabase.com/spectrum/EcZAWn3mLJ8
    Cyclohexane, 1,1'-[1,2-bis(1,1-dimethylethyl)-1,2-ethanediyl]bis-, (R*,S*)-
    https://spectrabase.com/spectrum/6oMYlodA0eD
    meso-3,4-Dicyclohexyl-2,2,5,5,-tetramethyl-hexane
    https://spectrabase.com/spectrum/1AwCHFf8ADQ
    DL-3,4-Dicyclohexyl-2,2,5,5,-tetramethyl-hexane
    https://spectrabase.com/spectrum/DdoDKTkKg9Y
  3. PubChem
CONTENTS