2-(2,4-dimethyl-3-cyclohexen-1-yl)-5-methyl-5-(1-methylpropyl)-3-dioxane

• CAS: 117933-89-8
• Catalog Number: ACM117933898
• Category: Main Products
• Molecular Weight: 266.33
• Molecular Formula: C17H30O2
• Appearance: Liquid

Case Study

Karanal and Cedramber as Odorant Models for Verification of Odor Characteristic Spectra

Triller, Annika, et al. Chemistry & biodiversity, 2008, 5(6), 862-886.

Some studies have shown that olfactory events are triggered by electron transfer (ET) of odorants at the active site of odorant receptors (ORs). The present study introduces a model known as the donor-bridge-acceptor model, suggesting that the process of electron transfer can be understood as an electron moving from the donor molecule to the odorant molecule acting as a bridge, and then transferring to the acceptor molecule. This results in a change in the electronic state of the odorant molecule, accompanied by vibrations (vibronic transition). In order to verify the hypothesis that the ET emission spectrum can be used as an odor characteristic spectrum, karanal and cedramber were used as odorant models for comparison.
Verification methods and results
· Verify whether the ET emission spectrum can be used as an odor characteristic spectrum by comparing the spectra of two molecules with very similar odor characteristics and very different structures. Karanal [2-(2,4-dimethyl-3-cyclohexen-1-yl)-5-methyl-5-(1-methylpropyl)-3-dioxane] and cedramber are two chemically unrelated odorants. They both have the smell of ambergris.
· Then the B3LYP/6-31G method was used for geometry optimization, the DUSHIN program was used to calculate the Duschinsky rotation matrix, and the ET emission spectra of karanal and cedramber molecules were calculated. The calculated ET emission spectra of karanal and cedramber are highly overlapping at about 400 ± 200 cm -1.