The occurrence of contaminants in wastewaters, and their behavior during wastewater treatment and production of drinking water are key issues to re-use water resources. The present research aims to remove caffeine from aqueous solutions via adsorption technique, using Multi-Wall Carbon Nanotubes (MWCNTs) as an adsorbent under different experimental conditions. The processing variables such as pH (2-12), contact time (1-30 min), initial concentration of caffeine (2-314 mg/L), temperature (25, 50, 80 °C), and adsorbent mass (0.02-0.15 g) have been investigated with equilibrium and kinetic studies on adsorption of caffeine onto MWCNTs being also developed. Maximum caffeine removal has been obtained at pH=7 and adsorption equilibrium has been achieved in 5 min. The use of pseudo second-order kinetic model with determination coefficient of 99.3% (R2=0.993), has made the adsorption kinetics to be well fitted. The caffeine equilibrium adsorption data have been best fitted to Langmuir-Freundlich Model with a relatively high determination coefficient of 96.5% (R2=0.965) and maximum adsorption capacity of 35.61 mg/g of caffeine on MWCNTs. The thermodynamic parameters display that the adsorption of caffeine onto MWCNTs has been non-spontaneous and endothermic in nature.