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Pentacyclo[9.1.0.0(2,4).0(5,7).0(8,10)]dodecane, 3,3,6,6,9,9,12,12-octaethyl-

PubChem CID
543650
Structure
Pentacyclo[9.1.0.0(2,4).0(5,7).0(8,10)]dodecane, 3,3,6,6,9,9,12,12-octaethyl-_small.png
Pentacyclo[9.1.0.0(2,4).0(5,7).0(8,10)]dodecane, 3,3,6,6,9,9,12,12-octaethyl-_3D_Structure.png
Molecular Formula
Synonyms
  • HXJHHWGVKKGYMW-UHFFFAOYSA-N
  • Pentacyclo[9.1.0.0(2,4).0(5,7).0(8,10)]dodecane, 3,3,6,6,9,9,12,12-octaethyl-
Molecular Weight
384.7 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
Pentacyclo[9.1.0.0(2,4).0(5,7).0(8,10)]dodecane, 3,3,6,6,9,9,12,12-octaethyl-.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3,3,6,6,9,9,12,12-octaethylpentacyclo[9.1.0.02,4.05,7.08,10]dodecane
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C28H48/c1-9-25(10-2)17-18(25)20-22(27(20,13-5)14-6)24-23(28(24,15-7)16-8)21-19(17)26(21,11-3)12-4/h17-24H,9-16H2,1-8H3
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

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

2.1.4 SMILES

CCC1(C2C1C3C(C3(CC)CC)C4C(C4(CC)CC)C5C2C5(CC)CC)CC
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C28H48
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
384.7 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
10.2
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
8
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
384.375601531 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
384.375601531 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
28
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
474
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 1D NMR Spectra

4.1.1 1H NMR Spectra

Instrument Name
Varian CFT-20
Copyright
Copyright © 2009-2024 John Wiley & Sons, Inc. All Rights Reserved.
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4.2 Mass Spectrometry

4.2.1 GC-MS

1 of 3
View All
NIST Number
150214
Library
Main library
Total Peaks
245
m/z Top Peak
55
m/z 2nd Highest
43
m/z 3rd Highest
384
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2 of 3
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Instrument Name
CH7
Source of Spectrum
Chemical Concepts, A Wiley Division, Weinheim, Germany
Copyright
Copyright © 2002-2024 Wiley-VCH Verlag GmbH & Co. KGaA. All Rights Reserved.
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4.3 IR Spectra

4.3.1 FTIR Spectra

Technique
KBr WAFER
Source of Sample
P. Binger, Max-Planc-Kinstitut Fuer Kohlenforschung, Muelheim/Ruhr, Germany
Copyright
Copyright © 1980, 1981-2024 John Wiley & Sons, Inc. All Rights Reserved.
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6 Literature

6.1 Consolidated References

6.2 Thieme References

6.3 Chemical Co-Occurrences in Literature

7 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
    Pentacyclo[9.1.0.0(2,4).0(5,7).0(8,10)]dodecane, 3,3,6,6,9,9,12,12-octaethyl-
    http://www.nist.gov/srd/nist1a.cfm
  2. SpectraBase
    PENTACYCLO[9.1.0.0E2,4.0E5,7.0E8,10]DODECANE, 3,3,6,6,9,9,12,12-OCTAETHYL-
    https://spectrabase.com/spectrum/C5EGpuQBYU2
    Pentacyclo[9.1.0.0(2,4).0(5,7).0(8,10)]dodecane, 3,3,6,6,9,9,12,12-octaethyl-
    https://spectrabase.com/spectrum/7gFFVThWp2O
    3,3,6,6,9,9,12,12-octaethyl-anti, syn, anti-pentacyclo[9.1.0.0 2,4.0 5,7.0 8,10] dodecane
    https://spectrabase.com/spectrum/9xJ3MoSIZWP
    3,3,6,6,9,9,12,12-OCTAETHYL-anti,syn,anti-PENTACYCLO[9.1.0.0.^2^,^4.0^5^,^6.0^8^,^1^0]DODECANE
    https://spectrabase.com/spectrum/3GS3FTJcjYG
  3. 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/
  4. PubChem
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