The structural details, viscosity trends, and dynamic phenomena of binary mixtures of methyl ethanoate with 2- alkanols (2-propanol, 2-butanol, 2-pentanol, and 2-hexanol) were characterized both experimentally and by molecular dynamics (MD) simulation. Experimentally, we measured density and viscosity across the full composition range. These measurements reveal a non-linear dependence of both properties on composition, featuring positive excess volumes and negative viscosity deviations that indicate decreased molecular packing efficiency upon mixing. In parallel, MD simulations were carried out at the same compositions to compute density, hydrogen-bond populations, radial distribution functions, coordination numbers, and self-diffusion coefficients. The simulation-predicted densities agree with the experimental values. Simulations also show that shorter-chain alcohols form stronger and more extensive hydrogen bonds with methyl ethanoate, whereas longer-chain alcohols experience steric hindrance that attenuates these interactions. This interplay between hydrogen bonding and molecular orientation underlies the observed macroscopic behavior and provides deep insights into the structure–dynamics relationship in these complex solvent systems.
