Propylene glycol monostearate

The Propylene glycol monostearate is an organic compound with the formula C₂₁H₄₂O₃. The IUPAC name of this chemical is 2-hydroxypropyl octadecanoate. With the CAS registry number 1323-39-3, it is also named as Octadecanoic Acid Monoester with 1,2-Propanediol. The product's classification code is Pharmaceutic aid [emulsifying agent]. Besides, it should be stored in a closed cool and dry place. It is used as food emulsifiers of W/O type. When you are using it, avoid contact with skin and eyes.

Physical properties about Propylene glycol monostearate are: (1)ACD/LogP: 8.20; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 8.2; (4)ACD/LogD (pH 7.4): 8.2; (5)ACD/BCF (pH 5.5): 998921.31; (6)ACD/BCF (pH 7.4): 998921.31; (7)ACD/KOC (pH 5.5): 685540.13; (8)ACD/KOC (pH 7.4): 685540.13; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 20; (12)Polar Surface Area: 35.53 Å²; (13)Index of Refraction: 1.457; (14)Molar Refractivity: 102.6 cm³; (15)Molar Volume: 376.5 cm³; (16)Polarizability: 40.67×10^-24cm³; (17)Surface Tension: 33.5 dyne/cm; (18)Density: 0.909 g/cm³; (19)Flash Point: 166.7 °C; (20)Enthalpy of Vaporization: 81.48 kJ/mol; (21)Boiling Point: 447.7 °C at 760 mmHg; (22)Vapour Pressure: 6.74E-10 mmHg at 25°C.

Preparation: this chemical can be prepared by propylene glycol, fatty acids, lime, potash through esterification.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCC(O)C)CCCCCCCCCCCCCCCCC
(2)InChI: InChI=1/C21H42O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)24-19-20(2)22/h20,22H,3-19H2,1-2H3
(3)InChIKey: FKOKUHFZNIUSLW-UHFFFAOYAJ
(4)Std. InChI: InChI=1S/C21H42O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)24-19-20(2)22/h20,22H,3-19H2,1-2H3
(5)Std. InChIKey: FKOKUHFZNIUSLW-UHFFFAOYSA-N

The toxicity data is as follows: