Name: stearic acid, monoester with oxybis(propanediol)
SKU: 12694-22-3

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Basic Information

Molecular Structure:
CAS No.:	12694-22-3
Name:	stearic acid, monoester with oxybis(propanediol)

Formula:	C₂₄H₄₈O₆
Molecular Weight:	432.63 .
Synonyms:	Polyglyceryl-2 stearate;2,3-dihydroxypropyl 20,21-dihydroxyhenicosanoate;Octadecanoic acid, monoester with diglycerol;Diglyceryl stearate;Stearic acid, monoester with oxybis(propanediol);9-Octadecanoic acid, monoester with oxybis(propanediol);
EINECS:	235-777-7
Density:	1.032 g/cm³
Melting Point:	53 - 59oC
Boiling Point:	590.8 °C at 760 mmHg
Flash Point:	187.9 °C
Appearance:	white flakes
PSA:	96.22000
LogP:	4.52180

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Specification

The Diglyceryl monostearate, with the CAS registry number of 12694-22-3, is also known as 9-Octadecanoic acid, monoester with oxybis(propanediol). Its EINECS registry number is 235-777-7. This chemical's molecular formula is C₂₄H₄₈O₆ and molecular weight is 432.6343. What's more, its IUPAC name is 2, 3-Dihydroxypropyl 2-(2, 3-dihydroxypropyl)octadecanoate.

Physical properties about Diglyceryl monostearate are: (1)ACD/LogP: 5.03; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.03; (4)ACD/LogD (pH 7.4): 5.03; (5)ACD/BCF (pH 5.5): 3921.55; (6)ACD/BCF (pH 7.4): 3921.55; (7)ACD/KOC (pH 5.5): 12995.44; (8)ACD/KOC (pH 7.4): 12995.41; (9)#H bond acceptors: 6; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 28; (12)Polar Surface Area: 63.22 Å²; (13)Index of Refraction: 1.489; (14)Molar Refractivity: 121.06 cm³; (15)Molar Volume: 418.9 cm³; (16)Surface Tension: 43 dyne/cm; (17)Density: 1.032 g/cm³; (18)Flash Point: 187.9 °C; (19)Enthalpy of Vaporization: 101.17 kJ/mol; (20)Boiling Point: 590.8 °C at 760 mmHg; (21)Vapour Pressure: 2.01E-16 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OCC(O)CO)CCCCCCCCCCCCCCCCCCC(O)CO
(2) InChI: InChI=1/C24H48O6/c25-19-22(27)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-24(29)30-21-23(28)20-26/h22-23,25-28H,1-21H2
(3) InChIKey: VOLDGOBJEHURBY-UHFFFAOYAV