Structure Database (LMSD)

Common Name
(E)-2-Hexenyl hexanoate
Systematic Name
(E)-2-Hexenyl hexanoate
Synonyms
  • WE(6:1(2E)/6:0)
LM ID
LMFA07010587
Formula
C12H22O2
Exact Mass
Calculate m/z
198.16198
Sum Composition
WE 12:1
Status
Active
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

String Representations

InChiKey (Click to copy)
UQPLEMTXCSYMEK-VQHVLOKHSA-N
InChi (Click to copy)
InChI=1S/C12H22O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h7,9H,3-6,8,10-11H2,1-2H3/b9-7+
SMILES (Click to copy)
O=C(CCCCC)OC/C=C/CCC

Other Databases

HMDB ID
HMDB0038924
CHEBI ID
171834
PubChem CID
5352973

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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Updated at
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