Computational studies have been carried out on eugenol and safrole derivatives as active sunscreen materials. The calculations were using Density Functional Theory (DFT) with the B3LYP functional and basis set 6-31G (d). The calculated eugenol derivative i.e. 3,4-dimethoxy isobutyl cinnamate; 3,4-dimethoxy isoamyl cinnamate; 3,4-dimethoxy isohexyl cinnamate; 3,4 dimethoxy isoheptyl cinnamate; 3,4-dimethoxy isoctyl cinnamate. The calculated safrole i.e. 3,4-methylenedioxy isobutyl cinnamate; 3,4-methylenedioxy isoamyl cinnamate; 3,4-methylenedioxy isohexyl cinnamate; 3,4-methylenedioxy isoheptyl cinnamate; and 3,4-methylenedioxy isooctyl cinnamate. The main parameter in determining the potential of sunscreen compounds is energy gap. The results of computational calculations show that the 3,4-methylenedioxy isohexyl cinnamate has the smallest energy gap (HOMO-LUMO) of 0.15021 eV. This shows that 3,4-methylenedioxy isohexyl cinnamate has a better potential as an active sunscreen material. In addition, the elongation of the alkyl chain does not significantly affect the HOMO-LUMO energy difference