Structure Database (LMSD)
Common Name
Methyl hexanoate
Systematic Name
Methyl hexanoate
Synonyms
- WE(1:0/6:0)
3D model of Methyl hexanoate
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
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
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
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
Admin
Created at
-
Updated at
6th Jun 2022