Octadecanoic acid,1-methylethyl ester (112-10-7)

The Isopropyl stearate, with the cas registry number 112-10-7, has the IUPAC name of propan-2-yl octadecanoate. This chemical is usually applied as the cosmetic raw material which has immersional wetting to our skin without any irrtant effect.

The physical properties of this chemical are as follows: (1)ACD/LogP: 9.56; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 9.56; (4)ACD/LogD (pH 7.4): 9.56; (5)#H bond acceptors: 2; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 18; (8)Polar Surface Area: 26.3; (9)Index of Refraction: 1.445; (10)Molar Refractivity: 101.07 cm³; (11)Molar Volume: 379 cm³; (12)Polarizability: 40.06 ×10^-24 cm³; (13)Surface Tension: 30.3 dyne/cm; (14)Density: 0.861 g/cm³; (15)Flash Point: 179.3 °C; (16)Enthalpy of Vaporization: 61.48 kJ/mol; (17)Boiling Point: 368.2 °C at 760 mmHg; (18)Vapour Pressure: 1.3E-05 mmHg at 25°C; (19)Exact Mass: 326.318481; (20)MonoIsotopic Mass: 326.318481; (21)Topological Polar Surface Area: 26.3; (22)Heavy Atom Count: 23; (23)Formal Charge: 0; (24)Complexity: 248.

The production method of this chemical is below: reagent: acid activated Indian bentonite; solvent: toluene; reaction time: 8 hours; yield: 13%; other condition: heating.

In addition, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)OC(C)C
(2)InChI: InChI=1S/C21H42O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(22)23-20(2)3/h20H,4-19H2,1-3H3
(3)InChIKey: ZPWFUIUNWDIYCJ-UHFFFAOYSA-N 

Below are the toxicity information which have been tested:

Reported in EPA TSCA Inventory.