Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA12000004
Common Nameheptan-2-one
Systematic Nameheptan-2-one
Synonyms-
Exact Mass
114.1045 (neutral)    Calculate m/z:
FormulaC7H14O
CategoryFatty Acyls [FA]
Main ClassOxygenated hydrocarbons [FA12]
Sub Class-
PubChem CID8051
KEGG IDC08380
HMDB IDHMDB0003671
CHEBI ID5672
InChIKeyCATSNJVOTSVZJV-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C7H14O/c1-3-4-5-6-7(2)8/h3-6H2,1-2H3
SMILESCC(=O)CCCCC
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms8Rings0Aromatic Rings0Rotatable Bonds4
 van der Waals
Molecular Volume
135.81Topological Polar
Surface Area
17.07Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
1
 logP2.16Molar
Refractivity
34.82