This dataset includes the key CANTERA-format file developed and used in chemical kinetics and combustion simulations for the development of the Isopropanol-Butanol-Ethanol (IBE) kinetic mechanism. This file contains information on the species list defining all chemical species involved; the elementary chemical reaction equations, including the Arrhenius rate parameters (A, b, Ea) and other specific parameters such as third-body efficiency coefficients, Troe parameters, and PLOG discretisation; the NASA-7 thermodynamic coefficients used to calculate enthalpy, entropy, and heat capacity as functions of temperature; and transport property parameters for chemical species that influence gas mixture behaviour, including collision diameter, Lennard-Jones well depth, dipole moment, polarisability, and collision correction factor. Furthermore, the dataset includes learning databases developed for virtual mechanisms for H2/air and IBE/air flames. These learning databases compile results from chemical equilibrium calculations and one-dimensional premixed flame simulations. In the case of the learning database for H2/air flame virtual chemistry, the chemical equilibrium calculations are condensed into a “.dat” file, while the results for each one-dimensional premixed flame are provided in CANTERA-compatible “.yaml” files. In the case of the learning database for IBE/air flame virtual chemistry, each chemical equilibrium calculation is provided in a REGATH-compatible “.dat” file, while the results for each one-dimensional premixed flame are provided in REGATH-compatible “_sol1” files.