STEARYL ACETATE

The Acetic acid, octadecylester, with CAS registry number 822-23-1, has the systematic name of octadecyl acetate. Besides this, it is also called Stearyl acetate. This chemical should be stored at the temperature of 2-8°C. And the chemical formula of this chemical is C₂₀H₄₀O₂. What's more, its EINECS is 212-493-1.

Physical properties of Acetic acid, octadecylester: (1)ACD/LogP: 9.21; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 9.21; (4)ACD/LogD (pH 7.4): 9.21; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 2438989.25; (8)ACD/KOC (pH 7.4): 2438989.25; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 18; (12)Polar Surface Area: 26.3 Å²; (13)Index of Refraction: 1.445; (14)Molar Refractivity: 96.48 cm³; (15)Molar Volume: 362.1 cm³; (16)Polarizability: 38.24×10^-24cm³; (17)Surface Tension: 30.7 dyne/cm; (18)Density: 0.862 g/cm³; (19)Flash Point: 156.5 °C; (20)Enthalpy of Vaporization: 58.86 kJ/mol; (21)Boiling Point: 344.6 °C at 760 mmHg; (22)Vapour Pressure: 6.51E-05 mmHg at 25°C.

Preparation: this chemical can be prepared by acetic acid ethyl ester and octadecan-1-ol. This reaction will need reagent cerium(IV) triflate. The reaction time is 1 hour(s) with reaction temperature of 20 ℃. The yield is about 75%.

Uses of Acetic acid, octadecylester: it can be used to produce octadecan-1-ol. This reaction will need reagents K, 18-crown-6, t-BuNH₂ and solvent diethyl ether. The yield is about 78%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCCCCCCCCCCCCCCCCCC)C
(2)InChI: InChI=1/C20H40O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20(2)21/h3-19H2,1-2H3
(3)InChIKey: OIZXRZCQJDXPFO-UHFFFAOYAS
(4)Std. InChI: InChI=1S/C20H40O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20(2)21/h3-19H2,1-2H3
(5)Std. InChIKey: OIZXRZCQJDXPFO-UHFFFAOYSA-N