Structure Database (LMSD)

O O
Common Name
Methyl 3-methylbutanoate
Systematic Name
methyl 3-methylbutanoate
Synonyms
LM ID
LMFA07010950
Formula
C6H12O2
Exact Mass
Calculate m/z
116.08373
Sum Composition
SFE 6:0
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]
Branched fatty acids [FA0102]

String Representations

InChiKey (Click to copy)
OQAGVSWESNCJJT-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C6H12O2/c1-5(2)4-6(7)8-3/h5H,4H2,1-3H3
SMILES (Click to copy)
CC(CC(OC)=O)C

References

Other Databases

HMDB ID
HMDB0030027
CHEBI ID
89832
PubChem CID
11160

Calculated Physicochemical Properties

Heavy Atoms 8
Rings 0
Aromatic Rings 0
Rotatable Bonds 3
Van der Waals Molecular Volume 127.30
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 1.21
Molar Refractivity 31.47

Admin

Created at
-
Updated at
6th Jun 2022