Structure Database (LMSD)

Common Name
SFE 1:0/8:0
Systematic Name
Methyl octanoate
Synonyms
  • WE(1:0/8:0)
LM ID
LMFA07010446
Formula
Exact Mass
Calculate m/z
158.13068
Sum Composition
Status
Curated



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

Comments
Pherobase Semiochemicals

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Bombus pomorum (#395552)
Insecta (#50557)
Composition of the labial gland secretion of the bumblebee males Bombus pomorum.,
Z Naturforsch C J Biosci, 2001
Pubmed ID: 11421461

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

HMDB ID
CHEBI ID
PubChem CID
Cayman ID

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

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Created at
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Updated at
3rd Jun 2025