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a-D-Glucopyranoside,6-O-acetyl-1,3,4-tris-O-(2-methyl-1-oxopropyl)-b-D-fructofuranosyl, 6-acetate2,3,4-tris(2-methylpropanoate)

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Name

a-D-Glucopyranoside,6-O-acetyl-1,3,4-tris-O-(2-methyl-1-oxopropyl)-b-D-fructofuranosyl, 6-acetate2,3,4-tris(2-methylpropanoate)

EINECS 204-771-6
CAS No. 27216-37-1 Density 1.22 g/cm3
PSA 201.67000 LogP -3.61790
Solubility N/A Melting Point -83 °C
Formula C40H62O19 Boiling Point 758.6 °C at 760 mmHg
Molecular Weight 846.91 Flash Point 296.6 °C
Transport Information UN 1173 3/PG 2 Appearance N/A
Safety 16-26-36 Risk Codes 20/21/22-36/37/38-68/20/21/22
Molecular Structure Molecular Structure of 27216-37-1 (SUCROSE ACETATE ISOBUTYRATE) Hazard Symbols IrritantXi
Synonyms

Sucrose diacetate hexaisobutyrate;SAIB-100;Sucrose acetate isobutyrate solution;

 

a-D-Glucopyranoside,6-O-acetyl-1,3,4-tris-O-(2-methyl-1-oxopropyl)-b-D-fructofuranosyl, 6-acetate2,3,4-tris(2-methylpropanoate) Specification

The CAS register number of a-D-Glucopyranoside,6-O-acetyl-1,3,4-tris-O-(2-methyl-1-oxopropyl)-b-D-fructofuranosyl, 6-acetate2,3,4-tris(2-methylpropanoate) is 27216-37-1. It also can be called as Sucrose diacetate hexaisobutyrate and the systematic name about this chemical is 1-O-acetyl-3,4,6-tris-O-(2-methylpropanoyl)-β-D-fructofuranosyl 6-O-acetyl-2,3,4-tris-O-(2-methylpropanoyl)-α-D-glucopyranoside. The molecular formula about this chemical is C40H62O19 and the molecular weight is 846.91.

Physical properties about a-D-Glucopyranoside,6-O-acetyl-1,3,4-tris-O-(2-methyl-1-oxopropyl)-b-D-fructofuranosyl, 6-acetate2,3,4-tris(2-methylpropanoate) are: (1)ACD/LogP: 8.46; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): 8.46; (4)ACD/LogD (pH 7.4): 8.46; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 957410.5; (8)ACD/KOC (pH 7.4): 957410.5; (9)#H bond acceptors: 19; (10)#Freely Rotating Bonds: 27; (11)Polar Surface Area: 238.09 Å2; (12)Index of Refraction: 1.5; (13)Molar Refractivity: 202.95 cm3; (14)Molar Volume: 690 cm3; (15)Polarizability: 80.45x10-24cm3; (16)Surface Tension: 46.9 dyne/cm; (17)Density: 1.22 g/cm3; (18)Flash Point: 296.6 °C; (19)Enthalpy of Vaporization: 110.51 kJ/mol; (20)Boiling Point: 758.6 °C at 760 mmHg; (21)Vapour Pressure: 6.58E-23 mmHg at 25 °C.

When you are using this chemical, please be cautious about it as the following:
This chemical is harmful by inhalation, in contact with skin and if swallowed and irritating to eyes, respiratory system and skin. It may also cause inflammation to the skin or other mucous membranes. There is possible risk of irreversible effects. If you want to use it, keep away from sources of ignition and wear suitable protective clothing. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to store it, you should keep the container tightly sealed in dry, cool places. If you store and use this chemical according the rule, it will not be decomposed.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O[C@H]1[C@H](O[C@H](COC(=O)C)[C@@H](OC(=O)C(C)C)[C@@H]1OC(=O)C(C)C)O[C@@]2(O[C@@H]([C@@H](OC(=O)C(C)C)[C@@H]2OC(=O)C(C)C)COC(=O)C(C)C)COC(=O)C)C(C)C
(2)InChI: InChI=1/C40H62O19/c1-18(2)33(43)50-16-27-29(54-35(45)20(5)6)32(57-38(48)23(11)12)40(58-27,17-51-25(14)42)59-39-31(56-37(47)22(9)10)30(55-36(46)21(7)8)28(53-34(44)19(3)4)26(52-39)15-49-24(13)41/h18-23,26-32,39H,15-17H2,1-14H3/t26-,27-,28-,29-,30+,31-,32+,39-,40+/m1/s1
(3)InChIKey: UVGUPMLLGBCFEJ-SWTLDUCYBE
(4)Std. InChI: InChI=1S/C40H62O19/c1-18(2)33(43)50-16-27-29(54-35(45)20(5)6)32(57-38(48)23(11)12)40(58-27,17-51-25(14)42)59-39-31(56-37(47)22(9)10)30(55-36(46)21(7)8)28(53-34(44)19(3)4)26(52-39)15-49-24(13)41/h18-23,26-32,39H,15-17H2,1-14H3/t26-,27-,28-,29-,30+,31-,32+,39-,40+/m1/s1
(5)Std. InChIKey: UVGUPMLLGBCFEJ-SWTLDUCYSA-N

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