Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA12000049
Common NameHexan-3-one
Systematic NameHexan-3-one
Synonyms-
Exact Mass
100.0888 (neutral)    Calculate m/z:
FormulaC6H12O
CategoryFatty Acyls [FA]
Main ClassOxygenated hydrocarbons [FA12]
Sub Class-
PubChem CID11509
HMDB IDHMDB0000753
InChIKeyPFCHFHIRKBAQGU-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C6H12O/c1-3-5-6(7)4-2/h3-5H2,1-2H3
SMILESCCC(=O)CCC
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms7Rings0Aromatic Rings0Rotatable Bonds3
 van der Waals
Molecular Volume
118.51Topological Polar
Surface Area
17.07Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
1
 logP1.77Molar
Refractivity
30.21