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Sucrose octaacetate

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Name

Sucrose octaacetate

EINECS 204-772-1
CAS No. 126-14-7 Density 1.28 g/cm3
Solubility slightly soluble in water Melting Point 82-85 °C(lit.)
Formula C28H38O19 Boiling Point 668.3 °C at 760 mmHg
Molecular Weight 678.60 Flash Point 275 °C
Transport Information Appearance white to creamy white powder
Safety 24/25-37/39-26 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 126-14-7 (a-D-Glucopyranoside,1,3,4,6-tetra-O-acetyl-b-D-fructofuranosyl, 2,3,4,6-tetraacetate) Hazard Symbols IrritantXi
Synonyms

Sucrose,octaacetate (6CI,7CI,8CI);a-D-Glucopyranoside, 1,3,4,6-tetra-O-acetyl-b-D-fructofuranosyl, tetraacetate (9CI);2,3,4,6,1',3',4',6'-Octa-O-acetylsucrose;NSC 1695;Octa-O-acetylsucrose;Octaacetyl sucrose;Saccharose octaacetate;

 

Sucrose octaacetate Consensus Reports

Reported in EPA TSCA Inventory.

Sucrose octaacetate Specification

1.Introduction of Sucrose octaacetate

The Sucrose octaacetate, also known as Octaacetylsucrose, is an acetylated derivative of sucrose with the formula C28H38O19. It belongs to the product categories of Biochemistry; Disaccharides; O-Substituted Sugars; Sugars. Its EINECS registry number is 126-14-7. With the CAS registry number 126-14-7, its IUPAC name is Acetic acid [(2S,3S,4R,5R)-4-acetoxy-2,5-bis(acetoxymethyl)-2-[ [(2R,3R,4S,5R,6R)-3,4,5-triacetoxy-6- (acetoxymethyl)-2-tetrahydropyranyl]oxy]-3-tetrahydrofuranyl] ester. It is a white to creamy white powder.

2. Physical properties of Sucrose octaacetate

(1)ACD/LogP: 3.19; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 3.19; (4)ACD/LogD (pH 7.4): 3.19; (5)ACD/BCF (pH 5.5): 156.72; (6)ACD/BCF (pH 7.4): 156.72; (7)ACD/KOC (pH 5.5): 1296.82; (8)ACD/KOC (pH 7.4): 1296.82; (9)#H bond acceptors: 19; (10)#Freely Rotating Bonds: 21; (11)Index of Refraction: 1.508; (12)Molar Refractivity: 147.52 cm3; (13)Molar Volume: 494.4 cm3; (14)Surface Tension: 53.5 dyne/cm; (15)Density: 1.37 g/cm3; (16)Flash Point: 275 °C; (17)Enthalpy of Vaporization: 98.22 kJ/mol; (18)Boiling Point: 668.3 °C at 760 mmHg; (19)Vapour Pressure: 1.01E-17 mmHg at 25°C.

3.Structure descriptors of Sucrose octaacetate

(1)SMILES: O=C(O[C@H]1[C@H](O[C@H](COC(=O)C)[C@@H](OC(=O)C)[C@@H]1OC(=O)C)O[C@@]2(O[C@@H]([C@@H](OC(=O)C)[C@@H]2OC(=O)C)COC(=O)C)COC(=O)C)C
(2)InChI: InChI=1/C28H38O19/c1-12(29)37-9-20-22(40-15(4)32)24(42-17(6)34)25(43-18(7)35)27(45-20)47-28(11-39-14(3)31)26(44-19(8)36)23(41-16(5)33)21(46-28)10-38-13(2)30/h20-27H,9-11H2,1-8H3/t20-,21-,22-,23-,24+,25-,26+,27-,28+/m1/s1
(3)InChIKey: ZIJKGAXBCRWEOL-SAXBRCJIBA
 

4.Uses of Sucrose octaacetate

It is used commercially and industrially in a variety of applications. It is used as an inert ingredient in pesticides and herbicides. Sucrose octaacetate has been approved by the FDA as a food additive. It has a bitter taste which has led to its use as bitterant and an aversive agent. The chemical has also been used to determine tasters from non-tasters in mice.

5. Safety information of Sucrose octaacetate

This chemical may cause inflammation to the skin or other mucous membranes. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable gloves and eye/face protection.

6. The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rabbit LD50 skin > 5gm/kg (5000mg/kg)   Food and Chemical Toxicology. Vol. 20, Pg. 827, 1982.
rat LD50 oral > 5gm/kg (5000mg/kg)   Food and Chemical Toxicology. Vol. 20, Pg. 827, 1982.

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