Structure Database (LMSD)

O O
Common Name
butyl 2E,4E-hexadienoate
Systematic Name
butyl 2E,4E-hexadienoate
Synonyms
  • WE(4:0/6:2(2E,4E))
LM ID
LMFA07010517
Formula
C10H16O2
Exact Mass
Calculate m/z
168.11503
Sum Composition
SFE 10:2
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

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]

String Representations

InChiKey (Click to copy)
SCVZKPKDMFXESQ-VSAQMIDASA-N
InChi (Click to copy)
InChI=1S/C10H16O2/c1-3-5-7-8-10(11)12-9-6-4-2/h3,5,7-8H,4,6,9H2,1-2H3/b5-3+,8-7+
SMILES (Click to copy)
O=C(/C=C/C=C/C)OCCCC

References

Comments
Pherobase Semiochemicals

Other Databases

PubChem CID
5369076

Calculated Physicochemical Properties

Heavy Atoms 12
Rings 0
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 191.22
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 2.75
Molar Refractivity 50.31

Admin

Created at
-
Updated at
6th Jun 2022