Structure database (LMSD)

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LM IDLMFA07010595
Common NameHeptyl butyrate
Systematic NameHeptyl butyrate
SynonymsWE(7:0/4:0)
Exact Mass
186.1620 (neutral)    Calculate m/z:
FormulaC11H22O2
CategoryFatty Acyls [FA]
Main ClassFatty esters [FA07]
Sub ClassWax monoesters [FA0701]
PubChem CID62592
HMDB IDHMDB0034460
InChIKeyJPQHLIYIQARLQM-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C11H22O2/c1-3-5-6-7-8-10-13-11(12)9-4-2/h3-10H2,1-2H3
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SMILES
O=C(CCC)OCCCCCCC
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MS SpectraView MoNA MS spectra     
StatusActive
CommentsPherobase Semiochemicals
Calculated physicochemical properties (?):
 Heavy Atoms13Rings0Aromatic Rings0Rotatable Bonds9
 van der Waals
Molecular Volume
213.80Topological Polar
Surface Area
26.30Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
2
 logP3.58Molar
Refractivity
55.12