Structure/odor relationships in homogous series of esters.

Abstract

Aliphatic, unsaturated and branched esters, as well as esters containing cyclic frameworks were synthesized and their odor threshold values in air detennined with high resolution gas chromatography-olfactometry (HRGC-O). By means of molecular modelling and regression techniques, a reliable model could be developed, which elucidates odor threshold values as a measurement for the olfactory activities of esters. Structural features of the derivatives were revealed and discussed concerning their steric and electrostatic contribution towards odor threshold values. A conclusive validation confinned the results as satisfactory in statistical significance as well as the predictive ability of the model.