Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA12000016
Common Name3,4-Hexanedione
Systematic Name3,4-Hexanedione
SynonymsHexane-3,4-dione
Exact Mass
114.0681 (neutral)    Calculate m/z:
FormulaC6H10O2
CategoryFatty Acyls [FA]
Main ClassOxygenated hydrocarbons [FA12]
Sub Class-
PubChem CID62539
HMDB IDHMDB0031492
InChIKeyKVFQMAZOBTXCAZ-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C6H10O2/c1-3-5(7)6(8)4-2/h3-4H2,1-2H3
SMILESCCC(=O)C(=O)CC
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms8Rings0Aromatic Rings0Rotatable Bonds3
 van der Waals
Molecular Volume
124.66Topological Polar
Surface Area
34.14Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
2
 logP0.94Molar
Refractivity
30.60