Structure Database (LMSD)

Common Name
(E)-2-Methyl-2-butenyl butyrate
Systematic Name
(E)-2-Methyl-2-butenyl butyrate
Synonyms
  • WE(4:1(2E)(2Me)/4:0)
LM ID
LMFA07010580
Formula
C9H16O2
Exact Mass
Calculate m/z
156.11503
Sum Composition
SFE 9:1
Status
Active
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]
Branched fatty acids [FA0102]

References

Comments
Pherobase Semiochemicals

String Representations

InChiKey (Click to copy)
JLVXNEUMPJYPPE-VMPITWQZSA-N
InChi (Click to copy)
InChI=1S/C9H16O2/c1-4-6-9(10)11-7-8(3)5-2/h5H,4,6-7H2,1-3H3/b8-5+
SMILES (Click to copy)
O=C(CCC)OC/C(/C)=C/C

Other Databases

CHEBI ID
195749
PubChem CID
56936000

Calculated Physicochemical Properties

Heavy Atoms 11
Rings 0
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 176.56
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 2.58
Molar Refractivity 45.79

Admin

Created at
-
Updated at
6th Jun 2022