Biofuels produced from biomass are considered a potential source of renewable energy that can be used as an alternative to fossil fuels. Lignocellulosic biomass produces phenolic compounds like anisole which is a promising source of biofuel. Anisole (methoxybenzene) is an aromatic compound and has advantageous features as a drop-in fuel in combustion devices. In this work, a detailed mechanism of anisole is generated to numerically study the oxidation of this fuel at engine-relevant conditions. The comprehensive model is developed using the reaction mechanism generator (RMG). The mechanism is used for calculating laminar burning speed (LBS), ignition delay time (IDT), and species concentration, to compare with experimental data. Sensitivity and reaction path flux analyses are considered in evaluating the mechanism. Important reactions are identified which have a very significant effect on the prediction of the model. The rate of these important reactions is studied from the literature to make the mechanism perform well for a wide range of conditions. The final mechanism named PCRL-Mech3 contains 466 species and 3691 reactions. PCRL-Mech3 shows a successful validation of IDT at both rapid compression machine (RCM) and shock tube (ST) experiment which cover temperatures of 800–1600 K and pressures of 10–40 atm. Validation of LBS is performed using recently published work by the same group. This data enables the opportunity to evaluate and improve PCRL-Mech3 for a wider range of LBS conditions (i.e., 0.5–5.5 atm, 460–550 K, and 0.8–1.4 equivalence ratio). Species concentration of anisole and stable intermediates of final mechanism match reasonably well with different jet stirred reactor experiments. Compared with the literature, the mechanism can show improved prediction over a larger span of engine-relevant conditions that also helps to identify the regimes where more experimental and numerical improvement is required.