Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA12000029
Common Name4-Hydroxyhexan-3-one
Systematic Name4-Hydroxyhexan-3-one
Synonyms3-Hydroxyhexan-4-one
Exact Mass
116.0837 (neutral)    Calculate m/z:
FormulaC6H12O2
CategoryFatty Acyls [FA]
Main ClassOxygenated hydrocarbons [FA12]
Sub Class-
PubChem CID95609
InChIKeySKCYVGUCBRYGTE-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C6H12O2/c1-3-5(7)6(8)4-2/h5,7H,3-4H2,1-2H3
SMILESCCC(=O)C(O)CC
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms8Rings0Aromatic Rings0Rotatable Bonds3
 van der Waals
Molecular Volume
127.30Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP1.02Molar
Refractivity
32.11