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Sorbitan tristearate

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Name Sorbitan tristearate EINECS 247-891-4
CAS No. 26658-19-5 Density 0.969 g/cm3
Solubility partly dissolved in isopropanol, tetrachloroethylene, xylene, and insoluble in cold water and dispersible in edible oils Melting Point
Formula C60H114O8 Boiling Point 885.429 °C at 760 mmHg
Molecular Weight 963.54 Flash Point 221.4 °C
Transport Information Appearance a light cream to tan-coloured, hard, waxy solid with a slight characteristic odour and bland taste
Safety Risk Codes
Molecular Structure Molecular Structure of 26658-19-5 (Sorbitan tristearate) Hazard Symbols
Synonyms

Anhydrosorbitol tristearate;Sorbitan, trioctadecanoate;Tristearate de sorbitan;UNII-6LUM696811;

 

Specification

The Sorbitan tristearate, with the CAS registry number 26658-19-5, is also known as Anhydrosorbitol tristearate. Its EINECS number is 247-891-4. This chemical's molecular formula is C60H114O8 and molecular weight is 963.54. What's more, its IUPAC name is Octadecanoic acid [(2R,3S,4R)-2-[1,2-bis(1-oxooctadecoxy)ethyl]-4-hydroxy-3-tetrahydrofuranyl] ester. Its classification code is Pharmaceutic aid [surfactant]. It is stable at common pressure and temperature, and it should be sealed and stored in a cool and dry place. Moreover, it should be protected from strong oxidants. It is a nonionic surfactant. It is variously used as a dispersing agent, emulsifier, and stabilizer, in food and in aerosol sprays. This chemical is a mixture of the partial esters of sorbitol and its anhydrides with stearic acid. 

Physical properties of Sorbitan tristearate are: (1)ACD/LogP: 23.959 # of Rule of 5 Violations: 2; (2)ACD/LogD (pH 5.5): 23.96; (3)ACD/LogD (pH 7.4): 23.96; (4)ACD/BCF (pH 5.5): 1000000.00; (5)ACD/BCF (pH 7.4): 1000000.00; (6)ACD/KOC (pH 5.5): 10000000.00; (7)ACD/KOC (pH 7.4): 10000000.00; (8)#H bond acceptors: 8; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 57; (11)Polar Surface Area: 108.36 Å2; (12)Index of Refraction: 1.488; (13)Molar Refractivity: 286.613 cm3; (14)Molar Volume: 994.448 cm3; (15)Polarizability: 113.622×10-24cm3; (16)Surface Tension: 40.61 dyne/cm; (17)Density: 0.969 g/cm3; (18)Flash Point: 221.4 °C; (19)Enthalpy of Vaporization: 146.173 kJ/mol; (20)Boiling Point: 885.429 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25°C.

Preparation: this chemical can be prepared by the dehydration of sorbitol, and then sorbide has a esterification reaction with excess stearic acid. It can also prepared by directly heating esterification between sorbierite and stearic acid in the presence of catalyst.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O[C@@H]1[C@H](OC[C@H]1O)C(OC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCC
(2)Std. InChI: InChI=1S/C60H114O8/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-56(62)65-53-55(67-57(63)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)60-59(54(61)52-66-60)68-58(64)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h54-55,59-61H,4-53H2,1-3H3/t54-,55?,59+,60-/m1/s1
(3)Std. InChIKey: IJCWFDPJFXGQBN-BIFNRIDTSA-N 

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