Quantitative calculation method to compare the reactive sites of different methyl esters was written by Ni, Zi-hao;Li, Fa-she;Wang, Hua;Xiao, Quan;Wu, Yong-hui;Ding, Bao-ping. And the article was included in Fuel in 2022.Recommanded Product: Methyl heptanoate The following contents are mentioned in the article:
Me ester is the main component of biodiesel, which plays a crucial role in constructing chem. kinetic models for the combustion. The carbon chain length and the degree of unsaturation have a significant influence on the mol. properties and reactivity of Me esters. In this study, to explore the difference in chain length and reactive sites of Me esters, the quantum chem. approach is used to examine the chem. reaction sites of Me butyrate, Me crotonate, Me heptanoate, and Me enanthate. Based on d. functional theory, the structure of the four Me ester mols. is optimized under the M06-2X method, and the global reactivity (including mol. electrostatic surface potential, frontier MO) and local reactivity (including Fukui function, charge, and natural bond orbital) are analyzed. At the same time, the visualization results are also obtained. The results show that the reactive sites of saturated Me ester occur in the structure of the ester group, and the reactive sites of Me crotonate occur on the ester group and the double bond. Further, the reactivity of Me crotonate is stronger than that of the three saturated Me esters. As the carbon chain grows, the reactivity of saturated Me esters gradually increases. Overall, the results provide a theor. basis for revealing the different structural properties of Me esters and subsequent chem. kinetic calculations This study involved multiple reactions and reactants, such as Methyl heptanoate (cas: 106-73-0Recommanded Product: Methyl heptanoate).
Methyl heptanoate (cas: 106-73-0) belongs to esters. Esters perform as high-grade solvents for a broad array of plastics, plasticizers, resins, and lacquers, and are one of the largest classes of synthetic lubricants on the commercial market. 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.Recommanded Product: Methyl heptanoate
Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics