Structure Database (LMSD)

Common Name
Isopropyl butyrate
Systematic Name
Isopropyl butyrate
Synonyms
  • WE(2:0(1Me)/4:0)
LM ID
LMFA07010673
Formula
C7H14O2
Exact Mass
Calculate m/z
130.09938
Sum Composition
SFE 7:0
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]

References

Comments
Pherobase Semiochemicals

String Representations

InChiKey (Click to copy)
FFOPEPMHKILNIT-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C7H14O2/c1-4-5-7(8)9-6(2)3/h6H,4-5H2,1-3H3
SMILES (Click to copy)
O=C(CCC)OC(C)C

Other Databases

HMDB ID
HMDB0039619
CHEBI ID
89718
PubChem CID
61184

Calculated Physicochemical Properties

Heavy Atoms 9
Rings 0
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 144.60
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 2.02
Molar Refractivity 36.65

Admin

Created at
-
Updated at
6th Jun 2022