Structure Database (LMSD)

Common Name
2-Heptyl butyrate
Systematic Name
octan-3-yl butanoate
Synonyms
LM ID
LMFA07010715
Formula
C12H24O2
Exact Mass
Calculate m/z
200.17763
Sum Composition
SFE 12:0
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Short fatty esters [FA0710]

String Representations

InChiKey (Click to copy)
USSKZVIXWTWCGK-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C12H24O2/c1-4-7-8-10-11(6-3)14-12(13)9-5-2/h11H,4-10H2,1-3H3
SMILES (Click to copy)
CCCCCC(OC(CCC)=O)CC

Other Databases

HMDB ID
HMDB0032310
PubChem CID
89307

Calculated Physicochemical Properties

Heavy Atoms 14
Rings 0
Aromatic Rings 0
Rotatable Bonds 9
Van der Waals Molecular Volume 231.10
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 3.97
Molar Refractivity 59.73

Admin

Created at
-
Updated at
6th Jun 2022