Three-dimensional quantitative structure-activity relationship study on gas chromatographic retention index of the fragrance compounds of Liliumspp was written by Jiao, Long;Wang, Yuan;Tai, Wenliang;Liu, Huanhuan;Xue, Zhiwei;Wang, Yanzhao. And the article was included in Sepu in 2020.Application of 118-61-6 This article mentions the following:
Quant. structure-activity relationship models on the gas chromatog. retention index of the 38 volatile fragrance compounds of Liliumspp were investigated and established by comparative mol. field anal. (CoMFA) and comparative mol. similarity index (CoMSIA) methods. The robustness and predictive performance of the developed models were assessed using external test set validation and leave-one-out cross validation. Further, the effects of the mol. structure on the gas chromatog. retention indexes of these compounds were intuitively studied in light of the three-dimensional contour maps of mol. fields provided by the developed CoMSIA and CoMFA models. The validation results demonstrated that both the models could accurately predict the retention indexes of the investigated components. The influence of the mol. structure on the retention indexes could be reasonably explained by these models. Moreover, the prediction accuracy of the CoMSIA model was slightly higher than that of the CoMFA model. Obviously, the proposed CoMSIA model is more promising for the anal. of the volatile fragrance compounds of Lilium spp. In the experiment, the researchers used many compounds, for example, Ethyl 2-hydroxybenzoate (cas: 118-61-6Application of 118-61-6).
Ethyl 2-hydroxybenzoate (cas: 118-61-6) belongs to esters. Esters are also usually derived from carboxylic acids. It may also be obtained by reaction of acid anhydride or acid halides with alcohols or by the reaction of salts of carboxylic acids with alkyl halides. Acyl chlorides and acid anhydrides alcoholysis is another way to produce esters. Acyl chlorides and acid anhydrides react with alcohols to produce esters. Anydrous conditions are recommended since both acyl chlorides and acid anhydrides react with water.Application of 118-61-6
Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics