Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA12000024
Common Name3-Methylbutan-2-one
Systematic Name3-Methylbutan-2-one
Synonyms-
Exact Mass
86.0732 (neutral)    Calculate m/z:
FormulaC5H10O
CategoryFatty Acyls [FA]
Main ClassOxygenated hydrocarbons [FA12]
Sub Class-
PubChem CID11251
InChIKeySYBYTAAJFKOIEJ-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C5H10O/c1-4(2)5(3)6/h4H,1-3H3
SMILESCC(=O)C(C)C
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms6Rings0Aromatic Rings0Rotatable Bonds1
 van der Waals
Molecular Volume
101.21Topological Polar
Surface Area
17.07Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
1
 logP1.23Molar
Refractivity
25.52