DICAPRYLYL CARBONATE

This chemical is called Carbonic acid, dioctylester, and its systematic name is Dioctyl Carbonate. With the molecular formula of C₁₇H₃₄O₃, its molecular weight is 286.45006. The CAS registry number of this chemical is 1680-31-5. Additionally, its product categorie is Carbonates.  

Other characteristics of the Carbonic acid, dioctylester can be summarised as followings:(1)ACD/LogP: 7.20; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 8; (4)ACD/LogD (pH 7.4): 8; (5)ACD/BCF (pH 5.5): 343173; (6)ACD/BCF (pH 7.4): 343173; (7)ACD/KOC (pH 5.5): 319076; (8)ACD/KOC (pH 7.4): 319076; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 16; (12)Polar Surface Area: 35.53 Ų; (13)Index of Refraction: 1.442; (14)Molar Refractivity: 84.328 cm³; (15)Molar Volume: 318.995 cm³; (16)Polarizability: 33.43×10^-24 cm³; (17)Surface Tension: 31.031; (18)dyne/cm Density: 0.898 g/cm³; (19)Flash Point: 134.694 °C ; (20)Enthalpy of Vaporization: 59.553 kJ/mol; (21)Boiling Point: 350.886 °C at 760 mmHg; (22) Vapour Pressure: 0 mmHg at 25°C.

Production method of this chemical: The Carbonic acid, dioctylester could be obtained by the reactant of 1-bromo-octane and Potassium hydrogencarbonate. This reaction needs the reagents of K₂CO₃ and aliquate 336, and the solvent of toluene. The yield is 71 %. In addition, this reaction should be taken at the temperature of 100 °C.



You can still convert the following datas into molecular structure:
1.SMILES: O=C(OCCCCCCCC)OCCCCCCCC
2.InChI: InChI=1/C17H34O3/c1-3-5-7-9-11-13-15-19-17(18)20-16-14-12-10-8-6-4-2/h3-16H2,1-2H3
3.InChIKey: PKPOVTYZGGYDIJ-UHFFFAOYAE
4.Std. InChI: InChI=1S/C17H34O3/c1-3-5-7-9-11-13-15-19-17(18)20-16-14-12-10-8-6-4-2/h3-16H2,1-2H3
5.Std. InChIKey: PKPOVTYZGGYDIJ-UHFFFAOYSA-N