Isopropyl palmitate

The Isopropyl palmitate with CAS registry number of 142-91-6 is also called Hexadecanoicacid,1-methylethyl ester. Its EINECS registry number is 205-571-1. The IUPAC name is propan-2-yl hexadecanoate. In addition, the molecular formula is C₁₉H₃₈O₂ and the molecular weight is 298.50. It belongs to the classes of Hair Care and Skin Care.

Physical properties about this chemical are: (1)ACD/LogP: 8.50; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 8.49; (4)ACD/LogD (pH 7.4): 8.49; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 995595.94; (8)ACD/KOC (pH 7.4): 995595.94; (9)#H bond acceptors: 2; (10)#Freely Rotating Bonds: 16; (11)Polar Surface Area: 26.3 Å²; (12)Index of Refraction: 1.443; (13)Molar Refractivity: 91.8 cm³; (14)Molar Volume: 346 cm³; (15)Polarizability: 36.39 ×10^-24cm³; (16)Surface Tension: 30 dyne/cm; (17)Density: 0.862 g/cm³; (18)Flash Point: 162.2 °C; (19)Enthalpy of Vaporization: 58.43 kJ/mol; (20)Boiling Point: 340.7 °C at 760 mmHg; (21)Vapour Pressure: 8.44E-05 mmHg at 25°C.

Preparation of Isopropyl palmitate: it can be prepared by hexadecanoic acid and isopropanol. Add hexadecanoic acid and isopropanol into the reactor at first. Then add the amount of catalyst sulfuric acid into the mixture and reflux for 10 hours with stirring. After the reaction, steam out the excess isopropyl alcohol and water. Via a series of cooling, neutralization by 5% Na₂CO₃ aqueous solution, separation and decompression dehydration you can get the desired product.

Uses of Isopropyl palmitate: it can be used as emollients, carrier of the oils and fats, solvent and flavor solubilizer. In addition, it can react with (S)-menthyl-p-toluenesulfinate to get isopropyl (R&Se). This reaction will need reagent LiN(i-Pr)C₆H₁₁ and solvent tetrahydrofuran. The yield is about 100% at reaction temperature of -60 °C.

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC(C)C)CCCCCCCCCCCCCCC
(2)InChI: InChI=1/C19H38O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(20)21-18(2)3/h18H,4-17H2,1-3H3
(3)InChIKey: XUGNVMKQXJXZCD-UHFFFAOYAX

The toxicity data is as follows: