Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA12000043
Common NameButan-2-one
Systematic NameButan-2-one
Synonyms-
Exact Mass
72.0575 (neutral)    Calculate m/z:
FormulaC4H8O
CategoryFatty Acyls [FA]
Main ClassOxygenated hydrocarbons [FA12]
Sub Class-
PubChem CID6569
KEGG IDC02845
HMDB IDHMDB0000474
CHEBI ID28398
InChIKeyZWEHNKRNPOVVGH-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C4H8O/c1-3-4(2)5/h3H2,1-2H3
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SMILES
CC(=O)CC
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MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms5Rings0Aromatic Rings0Rotatable Bonds1
 van der Waals
Molecular Volume
83.91Topological Polar
Surface Area
17.07Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
1
 logP0.99Molar
Refractivity
20.97