Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA12000012
Common NameDiacetyl
Systematic Name2,3-Butanedione
Synonyms-
Exact Mass
86.0368 (neutral)    Calculate m/z:
FormulaC4H6O2
CategoryFatty Acyls [FA]
Main ClassOxygenated hydrocarbons [FA12]
Sub Class-
PubChem CID650
HMDB IDHMDB0003407
InChIKeyQSJXEFYPDANLFS-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C4H6O2/c1-3(5)4(2)6/h1-2H3
SMILESCC(=O)C(=O)C
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms6Rings0Aromatic Rings0Rotatable Bonds1
 van der Waals
Molecular Volume
90.06Topological Polar
Surface Area
34.14Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
2
 logP0.16Molar
Refractivity
21.36