Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA12000020
Common Name3-Hydroxybutan-2-one
Systematic Name3-Hydroxybutan-2-one
Synonyms-
Exact Mass
88.0524 (neutral)    Calculate m/z:
FormulaC4H8O2
CategoryFatty Acyls [FA]
Main ClassOxygenated hydrocarbons [FA12]
Sub Class-
PubChem CID179
HMDB IDHMDB0003243
InChIKeyROWKJAVDOGWPAT-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3
SMILESCC(=O)C(O)C
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms6Rings0Aromatic Rings0Rotatable Bonds1
 van der Waals
Molecular Volume
92.70Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP0.24Molar
Refractivity
22.87