Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA07010433
Common NameMethyl hexanoate
Systematic NameMethyl hexanoate
SynonymsWE(1:0/6:0)
Exact Mass
130.0994 (neutral)    Calculate m/z:
FormulaC7H14O2
CategoryFatty Acyls [FA]
Main ClassFatty esters [FA07]
Sub ClassWax monoesters [FA0701]
PubChem CID7824
HMDB IDHMDB0035238
InChIKeyNUKZAGXMHTUAFE-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C7H14O2/c1-3-4-5-6-7(8)9-2/h3-6H2,1-2H3
SMILESO=C(CCCCC)OC
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
 logP1.74Molar
Refractivity
36.16