Structure Database (LMSD)

Common Name
1,4-dimethylcyclohexane
Systematic Name
1,4-dimethylcyclohexane
Synonyms
LM ID
LMFA11000638
Formula
C8H16
Exact Mass
Calculate m/z
112.1252
Status
Active
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Hydrocarbons [FA11]

String Representations

InChiKey (Click to copy)
QRMPKOFEUHIBNM-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C8H16/c1-7-3-5-8(2)6-4-7/h7-8H,3-6H2,1-2H3
SMILES (Click to copy)
C1C(C)CCC(C)C1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Nostoc sp. (#1180)
Separation and identification of hydrocarbons and other volatile compounds from cultured blue-green alga Nostoc sp. by gas chromatography-mass spectrometry using serially coupled capillary columns with consecutive nonpolar and semipolar stationary phases.,
J Chromatogr A, 1999
Pubmed ID: 10596980

Other Databases

CHEBI ID
165732
PubChem CID
11523

Calculated Physicochemical Properties

Heavy Atoms 8
Rings 1
Aromatic Rings 0
Rotatable Bonds 0
Van der Waals Molecular Volume 134.60
Topological Polar Surface Area 0.00
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 0
logP 2.83
Molar Refractivity 36.80

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Updated at
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