脂肪醇的味阈值与分子结构之间的定量关系

通过拓扑方法探讨了脂肪醇的味阈值与分子结构之间的关系,发现脂肪醇的味阈值主要取决于分子的大小和羟基在分子中的位置(且羟基的位置对味阈值的影响十分显著),提出一个既能表征脂肪醇结构与味阈值之间关系、又能预测味阈值的定量关系式,发展了一种设计具有特定味阈值的脂肪醇分子结构的方法。对99种脂肪醇的计算结果表明,味阈值预测值与计算值与实验值的一致性令人满意。

Studies on the quantitative relation between the olfactory thresholds of aliphatic alcohols and their molecular structure

Based on the chemical topology and characteristics of the molecular structure, a quantitative relation between the olfactory thresholds of aliphatic alcohols and their molecular structure is developed, which can be used to predict the olfactory thresholds of aliphatic alcohols from the molecular structure information. The results show that the predicted olfactory thresholds agree with the experimental data satisfactorily. The quantitative relation developed in this paper not only can be used to characterize the structure - odor relationship of aliphatic alcohols, but also is useful for searching for the special aliphatic alcohol that has an olfactory threshold wanted.