Structure Database (LMSD)

Common Name
SFE 8:1(2E)/4:0
Systematic Name
(E)-2-Octenyl butyrate
Synonyms
  • WE(8:1(2E)/4:0)
LM ID
LMFA07010603
Formula
C12H22O2
Exact Mass
Calculate m/z
198.16198
Sum Composition
SFE 12:1
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Short fatty esters [FA0710]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]

References

Comments
Pherobase Semiochemicals

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Phytocoris relativus (#2680855)
Insecta (#50557)
Sex Pheromone of the Mirid Bug Phytocoris relativus,
J Chem Ecol, 1997

String Representations

InChiKey (Click to copy)
GPINUUWEKPNDBB-CMDGGOBGSA-N
InChi (Click to copy)
InChI=1S/C12H22O2/c1-3-5-6-7-8-9-11-14-12(13)10-4-2/h8-9H,3-7,10-11H2,1-2H3/b9-8+
SMILES (Click to copy)
O=C(CCC)OC/C=C/CCCCC

Other Databases

CHEBI ID
179191
PubChem CID
5362591

Calculated Physicochemical Properties

Heavy Atoms 14
Rings 0
Aromatic Rings 0
Rotatable Bonds 9
Van der Waals Molecular Volume 228.46
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 3.75
Molar Refractivity 59.64

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Created at
-
Updated at
8th Apr 2025