This paper presents a multi-layer one-port surface acoustic wave (SAW) sensing device and its response based on the adsorption of different volatile organic compounds (VOCs). The finite element method was used to model and simulate a multi-layered SAW device. A piezoelectric substrate 128ᵒ YX-cut Lithium Niobate (LiNbO3), polyisobutylene (PIB) polymer, and carbon nanotube (CNT) multilayer SAW resonating sensor was modeled and used for generating Rayleigh waves. Electromechanical coupling coefficient (K2), admittance (Y11), S-parameter (S11), and metallization ratio (MR) were computed for the proposed heterostructured device. The sensing properties of proposed SAW sensor was investigated for several organic compounds such as trichloroethylene (C2HCl3), trichloromethane (CHCl₃), acetone (C3H6O), acetonitrile (C2H3N), cyclohexane (C6H12), dichloromethane (CH2Cl2) and diethyl ether (C4H10O). Eigenfrequency analysis of the SAW sensor was evaluated from 100 ppm to 500 ppm gas concentration at room temperature. The observed results were compared with the existing research and found to be more effective in terms of sensitivity.