Trans-4-propyl-cyclohexylcarboxylic acid (Trans-4-PA) was synthesized. 1H, 13C, and some 2D nuclear magnetic resonance (NMR) spectra were recorded and signals were assigned. Density functional theory (DFT) calculation was carried out to simulate the optimized trans- and cis-configuration of 4-PA. Both configurations were stable and in minimal energy states. The dihedral angles of H-C-C-H with respect to carboxylic carbon were measured in both of the two configurations. The Karplus equation was used to speculate on 3J value of H-H in both configurations. The experimental result was compatible with computed figures of trans-configuration. The Fourier transform infrared (FTIR) spectra were also measured and peaks were assigned.