Structure Database (LMSD)

Common Name
1alpha,2beta,4-beta-trimethylcyclohexane
Systematic Name
1α,2β,4-β-trimethylcyclohexane
Synonyms
LM ID
LMFA11000641
Formula
C9H18
Exact Mass
Calculate m/z
126.14085
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
VCJPCEVERINRSG-IWSPIJDZSA-N
InChi (Click to copy)
InChI=1S/C9H18/c1-7-4-5-8(2)9(3)6-7/h7-9H,4-6H2,1-3H3/t7-,8-,9-/m1/s1
SMILES (Click to copy)
C1C[C@@H](C)[C@H](C)C[C@@H]1C

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Nostoc sp. (#1180)
Cyanophyceae (#3028117)
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

PubChem CID
6432704

Calculated Physicochemical Properties

Heavy Atoms 9
Rings 1
Aromatic Rings 0
Rotatable Bonds 0
Van der Waals Molecular Volume 151.90
Topological Polar Surface Area 0.00
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 0
logP 3.08
Molar Refractivity 41.34

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Updated at
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