Structure Database (LMSD)
Common Name
8-Methylnonenoic acid
Systematic Name
(6E)-8-methylnon-6-enoic acid
Synonyms
3D model of 8-Methylnonenoic acid
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
Biological Context
(E)-8-Methyl-6-nonenoic acid is a potential thermal degradant of capsaicin with possible mutagenic effects.1,2
This information has been provided by Cayman Chemical
References
1. Gannett, P.M., Nagel, D.L., Reilly, P.J., et al. The capsaicinoids: Their separation, synthesis, and mutagenicity. The Journal of Organic Chemistry 53(5), 1064-1071 (1988).
2. Hoffman, P.G., Lego, M.C., and Galetto, W.G. Separation and quantitation of red pepper major heat principles by reverse-phase high-pressure liquid chromatography. J. Agric. Food Chem. 31(6), 1326-1330 (1983).
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Capsicum annuum
(#4072)
Magnoliopsida
(#3398)
Separation and quantitation of red pepper major heat principles by reverse-phase high-pressure liquid chromatography,
J Agric Food Chem, 1983
J Agric Food Chem, 1983
DOI:
10.1021/jf00120a044
String Representations
InChiKey (Click to copy)
OCALSPDXYQHUHA-FNORWQNLSA-N
InChi (Click to copy)
InChI=1S/C10H18O2/c1-9(2)7-5-3-4-6-8-10(11)12/h5,7,9H,3-4,6,8H2,1-2H3,(H,11,12)/b7-5+
SMILES (Click to copy)
CC(/C=C/CCCCC(=O)O)C
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
12
Rings
0
Aromatic Rings
0
Rotatable Bonds
6
Van der Waals Molecular Volume
193.86
Topological Polar Surface Area
37.30
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
2
logP
2.84
Molar Refractivity
50.08
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Created at
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Updated at
6th Jun 2022