CAS No.126-13-6,SUCROSE ACETATE ISOBUTYRATE Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	126-13-6
Name:	SUCROSE ACETATE ISOBUTYRATE

Formula:	C₄₀H₆₂O₁₉
Molecular Weight:	846.91
Synonyms:	Isobutyric acid, hexaester withsucrose diacetate (8CI);SAIB;SAIB 100S;Saccharoseacetate isobutyrate;Sucrose acetoisobutyrate;Sucrose acetate isobutyrate;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);Isobutyric acid, hexaester with sucrose diacetate (8CI);Isobutyric acid, hexaester with sucrose diacetate;
EINECS:	204-771-6
Density:	1.227 g/cm³
Melting Point:	-83 °C
Boiling Point:	758.598 °C at 760 mmHg
Flash Point:	296.582 °C
Solubility:	Soluble in ethanol, ketones and esters solvents, slightly soluble in water
Appearance:	clear colorless to slightly yellow viscous liquid
Hazard Symbols:	Xn,Xi,F
Risk Codes:	20/21/22-36/37/38-68/20/21/22-10
Safety:	16-26-36
Transport Information:	UN 1173 3/PG 2
PSA:	238.09000
LogP:	2.98740

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Consensus Reports

Reported in EPA TSCA Inventory.

Specification

The Sucrose, diacetate hexaisobutyrate, with the CAS registry number 126-13-6, is also known as Isobutyric acid, hexaester with sucrose diacetate. This chemical's molecular formula is C₄₀H₆₂O₁₉and molecular weight is 846.91. What's more, its systematic name is 1-O-Acetyl-3,4,6-tri-O-isobutyryl-β-D-fructofuranosyl 6-O-acetyl-2,3,4-tri-O-isobutyryl-α-D-glucopyranoside. This chemical is flavor-suspending agent for soft drinks, and it is also a kind of plasticizer for paint and printing ink. It should be sealed and stored in a dry place. This substance can be prepared by esterification of sucrose with acetic and isobutyric anhydrides.

Physical properties of m-Toluamide are: (1)ACD/LogP: 6.619; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): 6.62; (4)ACD/LogD (pH 7.4): 6.62; (5)ACD/BCF (pH 5.5): 63115.09; (6)ACD/BCF (pH 7.4): 63115.09; (7)ACD/KOC (pH 5.5): 94954.74; (8)ACD/KOC (pH 7.4): 94954.74; (9)#H bond acceptors: 19; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 27; (12)Polar Surface Area: 238.09 Å²; (13)Index of Refraction: 1.5; (14)Molar Refractivity: 202.956 cm³; (15)Molar Volume: 690.043 cm³; (16)Polarizability: 80.458×10^-24cm³; (17)Surface Tension: 46.97 dyne/cm; (18)Density: 1.227 g/cm³; (19)Flash Point: 296.582 °C; (20)Enthalpy of Vaporization: 110.508 kJ/mol; (21)Boiling Point: 758.598 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

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)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
(3)Std. InChIKey: UVGUPMLLGBCFEJ-SWTLDUCYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LDLo	intraperitoneal	25600mg/kg (25600mg/kg)	GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA" BEHAVIORAL: MUSCLE WEAKNESS SKIN AND APPENDAGES (SKIN): HAIR: OTHER	Journal of Agricultural and Food Chemistry. Vol. 21, Pg. 473, 1973.
mouse	LDLo	oral	> 25600mg/kg (25600mg/kg)	BEHAVIORAL: MUSCLE WEAKNESS BEHAVIORAL: FOOD INTAKE (ANIMAL) GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA"	Journal of Agricultural and Food Chemistry. Vol. 21, Pg. 473, 1973.
rat	LDLo	intraperitoneal	25600mg/kg (25600mg/kg)	GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA" BEHAVIORAL: MUSCLE WEAKNESS SKIN AND APPENDAGES (SKIN): HAIR: OTHER	Journal of Agricultural and Food Chemistry. Vol. 21, Pg. 473, 1973.
rat	LDLo	oral	25600mg/kg (25600mg/kg)	GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA" BEHAVIORAL: MUSCLE WEAKNESS SKIN AND APPENDAGES (SKIN): HAIR: OTHER	Journal of Agricultural and Food Chemistry. Vol. 21, Pg. 473, 1973.