Ishikawa, Youichi published the artcileMolecular orbital approach to odor molecules: normal fatty acids and cyclamenaldehydes, Formula: C11H12O3, the main research area is fatty acid odor mspr MO; cyclamenaldehyde odor mspr MO.
Eight normal fatty acids and 24 cyclamenaldehydes were analyzed based on the MO theory using Computer-Aided Chem. Programs (CAChe Programs) with PM3 parameters. We found reactive sites with high values of electrophilic frontier densities (EFDs) at appointed positions in both mol. series. A change in the values of EFDs in normal fatty acids would account for the selectivity in the response of a single olfactory receptor cell to the fatty acids. Changes in the values of EFDs at appointed positions of cyclamenaldehydes also correlated with their odor characteristics and intensities. This fact indicates that cyclamenaldehydes have common reactive sites that play a critical role in interactions with a receptor. Changes in their reactivities alter the odor characteristics and intensities of the mols. judged by perfumers, indicating that human discrimination of cyclamenaldehyde odor is determined at the stage of interaction between cyclamenaldehydes and an odor receptor.
International Journal of Quantum Chemistry published new progress about Electron density (FMO, electrophilic). 1205-17-0 belongs to class isoquinoline, name is 2-Methyl-3-(3,4-methylenedioxyphenyl)propionaldehyde, and the molecular formula is C11H12O3, Formula: C11H12O3.
Referemce:
Isoquinoline – Wikipedia,
Isoquinoline | C9H7N – PubChem