Structure Database (LMSD)

Common Name
Methyl heptanoate
Systematic Name
methyl heptanoate
Synonyms
LM ID
LMFA07010961
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]

String Representations

InChiKey (Click to copy)
XNCNNDVCAUWAIT-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C8H16O2/c1-3-4-5-6-7-8(9)10-2/h3-7H2,1-2H3
SMILES (Click to copy)
COC(=O)CCCCCC

Other Databases

HMDB ID
HMDB0031478
CHEBI ID
88620
PubChem CID
7826
Cayman ID
33673

Calculated Physicochemical Properties

Heavy Atoms 10
Rings 0
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 161.90
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 2.13
Molar Refractivity 40.78

Admin

Created at
-
Updated at
6th Jun 2022