Rajabi, Mehdi et al. published their research in Combinatorial Chemistry & High Throughput Screening in 2019 | CAS: 106-73-0

Methyl heptanoate (cas: 106-73-0) belongs to esters. Esters are widespread in nature and are widely used in industry. In nature, fats are in general triesters derived from glycerol and fatty acids. Esters are responsible for the aroma of many fruits, including apples, durians, pears, bananas, pineapples, and strawberries. Esters are more polar than ethers but less polar than alcohols. They participate in hydrogen bonds as hydrogen-bond acceptors, but cannot act as hydrogen-bond donors, unlike their parent alcohols. This ability to participate in hydrogen bonding confers some water-solubility.Product Details of 106-73-0

QSAR Models for Predicting Aquatic Toxicity of Esters Using Genetic Algorithm-Multiple Linear Regression Methods was written by Rajabi, Mehdi;Shafiei, Fatemeh. And the article was included in Combinatorial Chemistry & High Throughput Screening in 2019.Product Details of 106-73-0 The following contents are mentioned in the article:

Esters are of great importance in industry, medicine, and space studies. Therefore, studying the toxicity of esters is very important. In this research, a Quant. Structure-Activity Relationship (QSAR) model was proposed for the prediction of aquatic toxicity (log 1/IGC50) of aliphatic esters towards Tetrahymena pyriformis using mol. descriptors. A data set of 48 aliphatic esters was separated into a training set of 34 compounds and a test set of 14 compounds A large number of mol. descriptors were calculated with Dragon software. The Genetic Algorithm (GA) and Multiple Linear Regression (MLR) methods were used to select the suitable descriptors and to generate the correlation models that relate the chem. structural features to the biol. activities. The predictive powers of the MLR models are discussed by using Leave-One-Out (LOO) cross-validation and external test set. The best QSAR model is obtained with R2 value of 0.899, Q2 LOO = 0.928, F = 137.73, RMSE = 0.263. The predictive ability of the GA-MLR model with two selected mol. descriptors is satisfactory and it can be used for designing similar group and predicting of toxicity (log 1/IGC50) of ester derivatives This study involved multiple reactions and reactants, such as Methyl heptanoate (cas: 106-73-0Product Details of 106-73-0).

Methyl heptanoate (cas: 106-73-0) belongs to esters. Esters are widespread in nature and are widely used in industry. In nature, fats are in general triesters derived from glycerol and fatty acids. Esters are responsible for the aroma of many fruits, including apples, durians, pears, bananas, pineapples, and strawberries. Esters are more polar than ethers but less polar than alcohols. They participate in hydrogen bonds as hydrogen-bond acceptors, but cannot act as hydrogen-bond donors, unlike their parent alcohols. This ability to participate in hydrogen bonding confers some water-solubility.Product Details of 106-73-0

Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics