Structure Database (LMSD)
Common Name
Methyl heptanoate
Systematic Name
methyl heptanoate
Synonyms
3D model of Methyl heptanoate
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Biological Context
Heptanoic acid methyl ester is an esterified form of heptanoic acid . It is a target odor compound in Cascade and Willamette hops.1[Matreya, LLC. Catalog No. 1197]
This information has been provided by Cayman Chemical
References
1. Sharp, D.C., Townsend, M.S., Qian, Y., et al. Effect of harvest maturity on the chemical composition of Cascade and Willamette hops. J. Am. Soc. Brew. Chem. 72(4), 231-238 (2014).
String Representations
InChiKey (Click to copy)
XNCNNDVCAUWAIT-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C8H16O2/c1-3-4-5-6-7-8(9)10-2/h3-7H2,1-2H3
SMILES (Click to copy)
COC(=O)CCCCCC
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
10
Rings
0
Aromatic Rings
0
Rotatable Bonds
6
Van der Waals Molecular Volume
161.90
Topological Polar Surface Area
26.30
Hydrogen Bond Donors
0
Hydrogen Bond Acceptors
2
logP
2.13
Molar Refractivity
40.78
Admin
Created at
-
Updated at
6th Jun 2022