Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA11000002
Common Nameoctane (W)
Systematic Nameoctane
Synonymsn-Octane
Exact Mass
114.1409 (neutral)    Calculate m/z:
FormulaC8H18
CategoryFatty Acyls [FA]
Main ClassHydrocarbons [FA11]
Sub Class-
PubChem CID356
KEGG IDC01387
HMDB IDHMDB0001485
CHEBI ID17590
InChIKeyTVMXDCGIABBOFY-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3
SMILESC(CCC)CCCC
MS Spectra-     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms8Rings0Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
146.96Topological Polar
Surface Area
0.00Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
0
 logP3.37Molar
Refractivity
39.05