SUCROSE ACETATE ISOBUTYRATE

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