Structure Database (LMSD)

Common Name
(E)-2-Hexenyl butyrate
Systematic Name
(E)-2-Hexenyl butyrate
Synonyms
  • WE(6:1(2E)/4:0)
LM ID
LMFA07010585
Formula
C10H18O2
Exact Mass
Calculate m/z
170.13068
Sum Composition
SFE 10:1
Status
Active
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

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

String Representations

InChiKey (Click to copy)
PCGACKLJNBBQGM-VOTSOKGWSA-N
InChi (Click to copy)
InChI=1S/C10H18O2/c1-3-5-6-7-9-12-10(11)8-4-2/h6-7H,3-5,8-9H2,1-2H3/b7-6+
SMILES (Click to copy)
O=C(CCC)OC/C=C/CCC

Other Databases

HMDB ID
HMDB0034581
CHEBI ID
180204
PubChem CID
5352461

Calculated Physicochemical Properties

Heavy Atoms 12
Rings 0
Aromatic Rings 0
Rotatable Bonds 7
Van der Waals Molecular Volume 193.86
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 2.97
Molar Refractivity 50.41

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Created at
-
Updated at
6th Jun 2022