Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA12000055
Common NameOctan-3-one
Systematic NameOctan-3-one
Synonyms-
Exact Mass
128.1201 (neutral)    Calculate m/z:
FormulaC8H16O
CategoryFatty Acyls [FA]
Main ClassOxygenated hydrocarbons [FA12]
Sub Class-
PubChem CID246728
HMDB IDHMDB0031295
InChIKeyRHLVCLIPMVJYKS-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C8H16O/c1-3-5-6-7-8(9)4-2/h3-7H2,1-2H3
SMILESC(=O)(CCCCC)CC
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms9Rings0Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
153.11Topological Polar
Surface Area
17.07Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
1
 logP2.55Molar
Refractivity
39.44