Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA12000039
Common Name6-Methyl-5-hepten-2-one
Systematic Name6-Methyl-5-hepten-2-one
Synonyms-
Exact Mass
126.1045 (neutral)    Calculate m/z:
FormulaC8H14O
CategoryFatty Acyls [FA]
Main ClassOxygenated hydrocarbons [FA12]
Sub Class-
PubChem CID9862
HMDB IDHMDB0035915
InChIKeyUHEPJGULSIKKTP-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C8H14O/c1-7(2)5-4-6-8(3)9/h5H,4,6H2,1-3H3
SMILESCC(=O)CC/C=C(\C)/C
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms9Rings0Aromatic Rings0Rotatable Bonds3
 van der Waals
Molecular Volume
150.47Topological Polar
Surface Area
17.07Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
1
 logP2.32Molar
Refractivity
39.35