Structure Database (LMSD)

Common Name
Methyl 2-methylpentanoate
Systematic Name
methyl 2-methylpentanoate
Synonyms
LM ID
LMFA07010942
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]
Fatty Acids and Conjugates [FA01]
Branched fatty acids [FA0102]

String Representations

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

Other Databases

HMDB ID
HMDB0036237
CHEBI ID
179995
PubChem CID
519890

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 1.60
Molar Refractivity 36.09

Admin

Created at
-
Updated at
6th Jun 2022