Structure Database (LMSD)

O O
Common Name
2-methylbutyl octanoate
Systematic Name
2-methylbutyl octanoate
Synonyms
LM ID
LMFA07010681
Formula
C13H26O2
Exact Mass
Calculate m/z
214.19328
Sum Composition
WE 13:0
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Wax monoesters [FA0701]
Fatty Acids and Conjugates [FA01]
Branched fatty acids [FA0102]

String Representations

InChiKey (Click to copy)
XZLBJDGPIWDVIJ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C13H26O2/c1-4-6-7-8-9-10-13(14)15-11-12(3)5-2/h12H,4-11H2,1-3H3
SMILES (Click to copy)
CCCCCCCC(OCC(C)CC)=O

References

Other Databases

CHEBI ID
180113
PubChem CID
530406

Calculated Physicochemical Properties

Heavy Atoms 15
Rings 0
Aromatic Rings 0
Rotatable Bonds 10
Van der Waals Molecular Volume 248.40
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 4.22
Molar Refractivity 64.28

Admin

Created at
-
Updated at
-