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Description
Methyl acetate (CH_3_COOCH_3_) has been recently observed by the IRAM 30m radio telescope in Orion, though the presence of its deuterated isotopomers is yet to be confirmed. We therefore study the properties of various forms of methyl acetate, namely, CH_3_COOCH_3_, CH_2_DCOOCH_3_, and CH_3_COOCH_2_D. Our simulation reveals that these species could be produced efficiently in both gas and ice phases. Production of methyl acetate could follow radical-radical reaction between acetyl (CH_3_CO) and methoxy (CH_3_O) radicals. To predict abundances of CH_3_COOCH_3_ along with its two singly deuterated isotopomers and its two isomers (ethyl formate and hydroxyacetone), we prepare a gas-grain chemical network to study the chemical evolution of these molecules. Since gas-phase rate coefficients for methyl acetate and its related species are unknown, either we consider similar rate coefficients for similar types of reactions (by following existing databases) or we carry out quantum chemical calculations to estimate the unknown rate coefficients. For the surface reactions, we use adsorption energies of reactants from some earlier studies. Moreover, we perform quantum chemical calculations to obtain spectral properties of methyl acetate in infrared and sub-millimeter regions. We prepare two catalog files for the rotational transitions of CH_2_DCOOCH_3_ and CH_3_COOCH_2_D in JPL format, which could be useful for their detection in regions of interstellar media where CH_3_COOCH_3_ has already been observed.
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