Simulation of the degradation of the main constituent from Lavandula dentata L. essential oil

Abstract The demand for essential oils is growing every year as an alternative to artificial additives. Lavandula dentata L. is a species of lavender that has acclimatized in Brazil and its oil has pharmacological and biological properties that give it great commercial importance. In this context, the market for essential oils has been promising and, therefore, a study into the degradation of these products interferes with the quality and biological activity of these oils, making it extremely important for their preservation. The aim of this study was to simulate the reaction equilibrium of the degradation of the main constituent from Lavandula dentata L., Lamiaceae, essential oil, 1,8-cineole (1), using the Aspen Plus® simulator v. 12 in an equilibrium reactor at a temperature of 30°C and a pressure of 1 atm. The results of the simulations indicated that ketones are the major oxidation products of 1,8-cineole when compared to the alcohols 1,3,3-trimethyl-2-oxabicyclo-[2.2.2]-octan-5-ol (2) and 1,3,3-trimethyl-2-oxabicyclo-[2.2.2]-octan-6-ol (3). In addition, the ketone 1,3,3-trimethyl-2-oxabicyclo-[2.2.2]-octan-6-one (5) was formed with a molar flow rate 1.5 times greater than the ketone 1,3,3-trimethyl-2-oxabicyclo-[2.2.2]-octan-5-one (4) due to the lower steric hindrance. Sensitivity analyses were carried out for the simulations studied, which led to the conclusion that the formation of alcohols and ketones was favored by increasing the molar oxygen flow rate. On the other hand, increasing the temperature favored the formation of ketone (5) and decreased the formation of ketone (4).