Structure Database (LMSD)

Common Name
Propyl 3-methylbutanoate
Systematic Name
propyl 3-methylbutanoate
Synonyms
LM ID
LMFA07011003
Formula
C8H16O2
Exact Mass
Calculate m/z
144.11503
Sum Composition
SFE 8:0
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]
Fatty Acids and Conjugates [FA01]
Branched fatty acids [FA0102]

String Representations

InChiKey (Click to copy)
LSJMDWFAADPNAX-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C8H16O2/c1-4-5-10-8(9)6-7(2)3/h7H,4-6H2,1-3H3
SMILES (Click to copy)
CC(CC(OCCC)=O)C

Other Databases

HMDB ID
HMDB0032047
CHEBI ID
89725
PubChem CID
11176

Calculated Physicochemical Properties

Heavy Atoms 10
Rings 0
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 161.90
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 2.27
Molar Refractivity 41.19

Admin

Created at
-
Updated at
6th Jun 2022