Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA07010447
Common Nameethyl octanoate
Systematic Nameethyl octanoate
SynonymsWE(2:0/8:0)
Exact Mass
172.1463 (neutral)    Calculate m/z:
FormulaC10H20O2
CategoryFatty Acyls [FA]
Main ClassFatty esters [FA07]
Sub ClassWax monoesters [FA0701]
PubChem CID7799
HMDB IDHMDB0040195
InChIKeyYYZUSRORWSJGET-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C10H20O2/c1-3-5-6-7-8-9-10(11)12-4-2/h3-9H2,1-2H3
SMILESO=C(CCCCCCC)OCC
MS SpectraView MoNA MS spectra     
StatusActive
CommentsPherobase Semiochemicals
Calculated physicochemical properties (?):
 Heavy Atoms12Rings0Aromatic Rings0Rotatable Bonds8
 van der Waals
Molecular Volume
196.50Topological Polar
Surface Area
26.30Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
2
 logP3.19Molar
Refractivity
50.50