Structure Database (LMSD)

Common Name
3-Methyl-2-butenyl propionate
Systematic Name
3-Methyl-2-butenyl propionate
Synonyms
  • WE(4:1(2E)(3Me)/3:0)
LM ID
LMFA07010634
Formula
C8H14O2
Exact Mass
Calculate m/z
142.09938
Sum Composition
SFE 8:1
Status
Curated
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)
VFPUFUGUGFKTJE-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C8H14O2/c1-4-8(9)10-6-5-7(2)3/h5H,4,6H2,1-3H3
SMILES (Click to copy)
O=C(CC)OC/C=C(\C)/C

Other Databases

CHEBI ID
180300
PubChem CID
9964127

Calculated Physicochemical Properties

Heavy Atoms 10
Rings 0
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 159.26
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 2.19
Molar Refractivity 41.17

Admin

Created at
-
Updated at
6th Jun 2022