Structure Database (LMSD)

Common Name
SFE 1:0/6:0
Systematic Name
Methyl hexanoate
Synonyms
  • WE(1:0/6:0)
LM ID
LMFA07010433
Formula
C7H14O2
Exact Mass
Calculate m/z
130.09938
Sum Composition
SFE 7:0
Status
Curated
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]

Biological Context

Hexanoic acid methyl ester is an esterified form of hexanoic acid and a major volatile compound in strawberries.1 Formulations containing hexanoic acid methyl ester have been used as cosmetic flavoring and fragrance agents. [Matreya, LLC. Catalog No. 1200]

This information has been provided by Cayman Chemical

References

1. Miszczak, A., Forney, C.F., and Prange, R.K. Development of aroma volatiles and color during postharvest ripening of ‘kent’ strawberries. J. Amer. Soc. Hort. Sci. 120(4), 650-655 (1995).

References

Comments
Pherobase Semiochemicals

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Drosophila virilis (#7244)
Insecta (#50557)
Ester components of aggregation pheromone ofDrosophila virilis (Diptera: Drosophilidae).,
J Chem Ecol, 1985
Pubmed ID: 24310382

String Representations

InChiKey (Click to copy)
NUKZAGXMHTUAFE-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C7H14O2/c1-3-4-5-6-7(8)9-2/h3-6H2,1-2H3
SMILES (Click to copy)
O=C(CCCCC)OC

Other Databases

HMDB ID
HMDB0035238
CHEBI ID
77322
PubChem CID
7824
Cayman ID
33675

Calculated Physicochemical Properties

Heavy Atoms 9
Rings 0
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 144.60
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 1.74
Molar Refractivity 36.16

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Created at
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Updated at
2nd Jun 2025