Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA12000033
Common Name4-Methylpentan-2-one
Systematic Name4-Methylpentan-2-one
Synonyms-
Exact Mass
100.0888 (neutral)    Calculate m/z:
FormulaC6H12O
CategoryFatty Acyls [FA]
Main ClassOxygenated hydrocarbons [FA12]
Sub Class-
PubChem CID7909
KEGG IDC19263
HMDB IDHMDB0002939
CHEBI ID82344
InChIKeyNTIZESTWPVYFNL-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C6H12O/c1-5(2)4-6(3)7/h5H,4H2,1-3H3
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SMILES
CC(=O)CC(C)C
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MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms7Rings0Aromatic Rings0Rotatable Bonds2
 van der Waals
Molecular Volume
118.51Topological Polar
Surface Area
17.07Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
1
 logP1.62Molar
Refractivity
30.14