Structure Database (LMSD)

Common Name
Methyl pentanoate
Systematic Name
methyl pentanoate
Synonyms
LM ID
LMFA07010966
Formula
C6H12O2
Exact Mass
Calculate m/z
116.08373
Sum Composition
SFE 6:0
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]

String Representations

InChiKey (Click to copy)
HNBDRPTVWVGKBR-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C6H12O2/c1-3-4-5-6(7)8-2/h3-5H2,1-2H3
SMILES (Click to copy)
COC(=O)CCCC

Other Databases

HMDB ID
HMDB0031207
PubChem CID
12206

Calculated Physicochemical Properties

Heavy Atoms 8
Rings 0
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 127.30
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 1.35
Molar Refractivity 31.54

Admin

Created at
-
Updated at
6th Jun 2022