Structure Database (LMSD)

Common Name
WE 8:1(2E)/6:0
Systematic Name
(E)-2-Octenyl hexanoate
Synonyms
  • WE(8:1(2E)/6:0)
  • 2E-octenyl hexanoate
LM ID
LMFA07010605
Formula
C14H26O2
Exact Mass
Calculate m/z
226.19328
Sum Composition
WE 14:1
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Wax monoesters [FA0701]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]

References

Comments
Pherobase Semiochemicals

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Trigonotylus caelestialium (#881767)
Insecta (#50557)
Identification of female sex pheromone of the rice leaf bug, Trigonotylus caelestialium.,
J Chem Ecol, 2001
Pubmed ID: 11789951

String Representations

InChiKey (Click to copy)
KKXAKIPTZJTCKT-PKNBQFBNSA-N
InChi (Click to copy)
InChI=1S/C14H26O2/c1-3-5-7-8-9-11-13-16-14(15)12-10-6-4-2/h9,11H,3-8,10,12-13H2,1-2H3/b11-9+
SMILES (Click to copy)
O=C(CCCCC)OC/C=C/CCCCC

Other Databases

CHEBI ID
179331
PubChem CID
15546067

Calculated Physicochemical Properties

Heavy Atoms 16
Rings 0
Aromatic Rings 0
Rotatable Bonds 11
Van der Waals Molecular Volume 263.06
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 4.53
Molar Refractivity 68.87

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Created at
-
Updated at
15th Jan 2025