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Tobacco Science & Technology, 2010, 9, p. 25-29., ISSN.1002-0861

Relationship between steric accessibilities of functional groups in ambergrisoid compounds and their aroma

HU YONG-HUA; XU YING-BO; WANG CHENG-HUI; GE SHAO-LIN; XIE YING-SONG
Technology Center of China Tobacco Anhui Industrial Corporation, Hefei 230088, P.R. China

In order to investigate the relationship between molecular structures of ambergrisoid compounds and their aroma, the parameters of steric accessibility of oxygen atom (SAO) and methyl functional group (SAM) for 28 decalin-type and non-decalin-type compounds with or without ambergris aroma were calculated with quantum chemistry, and the relationship between the two parameters and ambergris aroma was discussed. The results showed that: 1) The SAOs of compounds with ambergris aroma were more than 7 Å2, while those of compounds without the aroma were less than 7 Å2. 2) The SAMs of methyl groups between the two cyclohexane cycles in all decalin-type compounds with active ambergris aroma were more than 26 Å2, while the SAMs of compounds without ambergris aroma were less than 26 Å2.