ABSTRACT
On the base of the data of conformational analysis and quantum-chemical calculation (method CNDO/2) of the series of phenol derivatives with smoke flavour it was shown that the structural fragment responsible for the odorant activity consists of the oxygen atom and two hydrogen atoms. The atomic orbitals of these atoms are constituting the highest occupied molecular orbital (HOMO) with the high values of the orbital coefficients of their 2p pi- and 1s-orbitals. The distance between the hydrogen atoms is 1.7-2.5 A, while the average distance (L) from these hydrogen atoms to the oxygen atom is 5.45 +/- 0.85 A. The dependence between the value of psychological response for the presence of the studied compounds within the gaseous phase and the value L was found.
Subject(s)
Electrons , Flavoring Agents/pharmacology , Phenols/pharmacology , Smoke , Animals , Flavoring Agents/chemistry , Hydrogen/chemistry , Hydrogen/pharmacology , Male , Molecular Conformation , Motor Activity/drug effects , Oxygen/chemistry , Oxygen/pharmacology , Phenols/chemistry , Rats , Smell/physiology , Structure-Activity RelationshipABSTRACT
By means of GLC-analysis on columns with different polarity phases the composition of the sulphur-containing volatiles obtained by the thermal treatment of the industrial broths and alkyl-mercaptopropanol was studied using flame-photometric detector specific for sulphur. The identification of the sulphur-containing compounds was realized using both retention indices and GLC-MS. The comparison of the composition of sulphur-containing flavour components of the industrial broth with that of its product with alkyl-mercaptopropanol was carried out.