Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA12000037
Common Name5-Methylhexan-2-one
Systematic Name5-Methylhexan-2-one
Synonyms-
Exact Mass
114.1045 (neutral)    Calculate m/z:
FormulaC7H14O
CategoryFatty Acyls [FA]
Main ClassOxygenated hydrocarbons [FA12]
Sub Class-
PubChem CID8034
HMDB IDHMDB0031549
InChIKeyFFWSICBKRCICMR-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C7H14O/c1-6(2)4-5-7(3)8/h6H,4-5H2,1-3H3
SMILESCC(=O)CCC(C)C
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms8Rings0Aromatic Rings0Rotatable Bonds3
 van der Waals
Molecular Volume
135.81Topological Polar
Surface Area
17.07Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
1
 logP2.01Molar
Refractivity
34.75