Structure Database (LMSD)
Common Name
SFE 1:0/8:0
Systematic Name
Methyl octanoate
Synonyms
- WE(1:0/8:0)
3D model of SFE 1:0/8:0
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Biological Context
Octanoic acid methyl ester is a fatty acid methyl ester that has been found in biodiesels made from the transesterification of beef tallow, soybean oil, and babassu oil blends.1 It is an aromatic volatile compound in cantaloupe, galia, and honeydew melons.2
This information has been provided by Cayman Chemical
References
1. Kourkoutas, D., Elmore, J.S., and Mottram, D.S. Comparison of the volatile compositions and flavour properties of cantaloupe, Galia and honeydew muskmelons. Food Chem. 97(1), 95-102 (2006).
2. Teixeira, G.A.A., Maia, A.S., and Santos, I.M.G. Biodiesels from beef tallow/soybean oil/babassu oil blends. Correlation between fluid dynamic properties and TMDSC data. J. Therm. Anal. Calorim. 106(2), 563-567 (2011).
References
String Representations
InChiKey (Click to copy)
JGHZJRVDZXSNKQ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C9H18O2/c1-3-4-5-6-7-8-9(10)11-2/h3-8H2,1-2H3
SMILES (Click to copy)
O=C(CCCCCCC)OC
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
11
Rings
0
Aromatic Rings
0
Rotatable Bonds
7
Van der Waals Molecular Volume
179.20
Topological Polar Surface Area
26.30
Hydrogen Bond Donors
0
Hydrogen Bond Acceptors
2
logP
2.52
Molar Refractivity
45.39
Admin
Created at
-
Updated at
3rd Jun 2025