Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA07010417
Common Namepropionyl butyrate
Systematic Namepropionyl butyrate
SynonymsWE(3:0/4:0)
Exact Mass
130.0994 (neutral)    Calculate m/z:
FormulaC7H14O2
CategoryFatty Acyls [FA]
Main ClassFatty esters [FA07]
Sub ClassWax monoesters [FA0701]
PubChem CID7770
HMDB IDHMDB0039618
InChIKeyHUAZGNHGCJGYNP-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C7H14O2/c1-3-5-7(8)9-6-4-2/h3-6H2,1-2H3
SMILESO=C(CCC)OCCC
MS SpectraView MoNA MS spectra     
StatusActive
CommentsPherobase Semiochemicals
Calculated physicochemical properties (?):
 Heavy Atoms9Rings0Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
144.60Topological Polar
Surface Area
26.30Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
2
 logP2.02Molar
Refractivity
36.65