Structure database (LMSD)

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LM IDLMFA07010420
Common Nameoctyl butyrate
Systematic Nameoctyl butyrate
SynonymsWE(8:0/4:0)
Exact Mass
200.1776 (neutral)    Calculate m/z:
FormulaC12H24O2
CategoryFatty Acyls [FA]
Main ClassFatty esters [FA07]
Sub ClassWax monoesters [FA0701]
PubChem CID61030
HMDB IDHMDB0034136
InChIKeyPWLNAUNEAKQYLH-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C12H24O2/c1-3-5-6-7-8-9-11-14-12(13)10-4-2/h3-11H2,1-2H3
SMILESO=C(CCC)OCCCCCCCC
MS SpectraView MoNA MS spectra     
StatusActive
CommentsPherobase Semiochemicals
Calculated physicochemical properties (?):
 Heavy Atoms14Rings0Aromatic Rings0Rotatable Bonds10
 van der Waals
Molecular Volume
231.10Topological Polar
Surface Area
26.30Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
2
 logP3.97Molar
Refractivity
59.73