In this paper, we report a detailed analysis of the brea
kdown
kinetic mechanism for methyl butanoate(MB) using theoretical approaches. Electronic structures and structure-related molecular properties ofreactants, intermediates, products, and transition states were explored at the BH&HLYP/cc-pVTZ levelof theory. Rate constants for the unimolecular and bimolecular reactions in the temperature range of300-2500 K were calculated using Rice-Ramsperger-Kassel-Marcus and transition state theories,respectively. Thirteen pathways were identified leading to the formation of small compounds such asCH
3, C
2H
3, CO, CO
2, and H
2CO. For the initial formation of MB radicals, H, CH
3, and OH were consideredas reactive radicals participating in hydrogen abstraction reactions. Kinetic simulation results for a hightemperature pyrolysis environment show that MB radicals are mainly produced through hydrogenabstraction reactions by H atoms. In addition, the C(O)OCH
3 = CO + CH
3O reaction is found to be themain source of CO formation. The newly computed
kinetic sub-model for MB brea
kdown is recommendedas a core component to study the combustion of oxygenated species.