The main objective of this research is to characterize the volatile chemical components found in essential oil of lemongrass leaves. Lemongrass cultivation is done in very few districts of Odisha and leaf sample collected from Mayurbhanj district. Essential oil from leaves was extracted by steam distillation process and oil was analyzed by gas chromatography (GC), liquid chromatography mass spectroscopy (LCMS) and nuclear magnetic resonance (NMR). We have reported the phytochemicals, material safety and toxicological effects observed in lemongrass leaves cultivated at Mayurbhanj district of Odisha state. Lemongrass oil chemistry profile reveals 1.4805 refractive index and 0.888 specific gravity at 27˚C, exceeding norms. GC analysis reveals phytochemicals such as Camphene (0.834%; Rt. Time: 6.872 min), 6-Methyle-5-heptene-2-One (0.452%; Rt. Time: 7.251 min), 4-Nonanone (1.082%; Rt. Time: 9.755 min), and Citronellol (0.104%, Rt. Time: 15.341 min). Using LCMS analysis, 40 phenolic compounds were discovered. Proton-induced chemical shift on carbon displays signals at δ1.484, 2.000, 7.187, and 9.747 ppm, corresponding to methyl, methylene, aromatic, and aldehyde groups. Carbonyl group is present in the δ1.484-1.967 range. Quantum chemical structure analysis of citral isomers revealed highest and lowest electron charge occupancy. Not previously reported, lemongrass leaves from Mayurbhanj had the highest citral content. We also stressed hazard identification, and toxicological studies showed LD 50 was 4400 mg/Kg in oral rat treatment. Not previously reported, lemongrass oil was stable at room temperature and had a flash point of 71˚C. This research also expects new farming methods to boost essential oil, citral yields, and toxic levels.