Asadollahi-Baboli, M. et al. published their research in Bulletin of Environmental Contamination and Toxicology in 2013 | CAS: 763-69-9

Ethyl 3-ethoxypropanoate (cas: 763-69-9) 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. Many esters have the potential for conformational isomerism, but they tend to adopt an s-cis (or Z) conformation rather than the s-trans (or E) alternative, due to a combination of hyperconjugation and dipole minimization effects. The preference for the Z conformation is influenced by the nature of the substituents and solvent, if present. Lactones with small rings are restricted to the s-trans (i.e. E) conformation due to their cyclic structure.COA of Formula: C7H14O3

Aquatic Toxicity Assessment of Esters Towards the Daphnia magna Through PCA-ANFIS was written by Asadollahi-Baboli, M.. And the article was included in Bulletin of Environmental Contamination and Toxicology in 2013.COA of Formula: C7H14O3 The following contents are mentioned in the article:

The widespread production of esters combined with their ability to migrate in different compartments, makes their environmental toxicity important. In this background, the multivariate image anal.-quant. structure-toxicity relationship (MIA-QSTR) method coupled to principal component anal.-adaptive neuro-fuzzy inference systems (PCA-ANFIS) was applied to assess the toxicity of esters to Daphnia magna. In MIA-QSTR, pixels of chem. structures (2D images) stand for descriptors, and structural changes account for the variance in toxicities. The ANFIS procedure was capable of correlating the inputs (PCA scores) with the toxicities accurately. The PCA-ANFIS also was statistically validated for its predictive power using cross-validation, applicability domain and Y-scrambling evaluation procedures. The satisfactory results (Rp2 = 0.926, QLOO2 = 0.887, RL25 %O2 = 0.843, RMSELOO = 0.320 and RMSEL25 %O = 0.379) suggests that the QSTR model could be proposed as an alternative method for aquatic toxicity assessment of esters allowing possible application in the European Union regulation REACH. This study involved multiple reactions and reactants, such as Ethyl 3-ethoxypropanoate (cas: 763-69-9COA of Formula: C7H14O3).

Ethyl 3-ethoxypropanoate (cas: 763-69-9) 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. Many esters have the potential for conformational isomerism, but they tend to adopt an s-cis (or Z) conformation rather than the s-trans (or E) alternative, due to a combination of hyperconjugation and dipole minimization effects. The preference for the Z conformation is influenced by the nature of the substituents and solvent, if present. Lactones with small rings are restricted to the s-trans (i.e. E) conformation due to their cyclic structure.COA of Formula: C7H14O3

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