Structure Database (LMSD)

Common Name
2-methyl-heptane
Systematic Name
2-methyl-heptane
Synonyms
LM ID
LMFA11000604
Status
Active
Exact Mass
Calculate m/z
114.14085
Formula



Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class

String Representations

InChiKey (Click to copy)
JVSWJIKNEAIKJW-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C8H18/c1-4-5-6-7-8(2)3/h8H,4-7H2,1-3H3
SMILES (Click to copy)
CCCCCC(C)C

References

Reference
Separation and identification of hydrocarbons and other volatile
compounds from cultured blue-green alga Nostoc sp. by gas
chromatography/mass spectrometry...
Valery M. Dembitsky, Ilia Shkrob, Inka Dor
Journal of Chromatography A, 682 (1999) 221-229

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

HMDB ID
CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 8
Rings 0
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 146.96
Topological Polar Surface Area 0.00
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 0
logP 3.22
Molar Refractivity 38.98

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Updated at
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