[(2R,3R,4S,5S)-3,4-bis(acetyloxy)-5-[(acetyloxy)methyl]-5-{[(2R,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxolan-2-yl]methyl acetate

• ChemBase ID: 102767
• Molecular Formular: C28H38O19
• Molecular Mass: 678.58992
• Monoisotopic Mass: 678.200729
• 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@@]1(O[C@@H]([C@@H](OC(=O)C)[C@@H]1OC(=O)C)COC(=O)C)COC(=O)C)C
• Canonical SMILES: CC(=O)OC[C@@]1(O[C@H]2O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]2OC(=O)C)OC(=O)C)OC(=O)C)O[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)COC(=O)C
• InChI: InChI=1S/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
• InChIKey: ZIJKGAXBCRWEOL-SAXBRCJISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3R,4S,5S)-3,4-bis(acetyloxy)-5-[(acetyloxy)methyl]-5-{[(2R,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxolan-2-yl]methyl acetate
• IUPAC Traditional name: [(2R,3R,4S,5S)-3,4-bis(acetyloxy)-5-[(acetyloxy)methyl]-5-{[(2R,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxolan-2-yl]methyl acetate
• Synonyms: D-(+)-Sucrose octaacetate; D-(+)-Sucrose octaacetate; Sucrose octaacetate; Sucrose octaacetate; SUCROSE OCTAACETATE; 蔗糖八乙酸酯; 八乙酸蔗糖酯; 蔗糖八乙酸酯

Database IDs

• CAS Number: 126-14-7
• EC Number: 204-772-1
• MDL Number: MFCD00006623
• Beilstein Number: 79290
• PubChem SID: 162089062; 24888180; 24901440; 24855224
• PubChem CID: 31340
• FEMA ID: 3038
• Wikipedia Title: Sucrose_octaacetate
• Council of Europe Number: 4219
• Flavis Number: 16.081

CALCULATED PROPERTIES

• H Acceptors: 11
• H Donor: 0
• LogD (pH = 5.5): -0.9998317
• LogD (pH = 7.4): -0.9998317
• Log P: -0.9998317
• Molar Refractivity: 141.9861 cm^3
• Polarizability: 59.79338 Å^3
• Polar Surface Area: 238.09 Å^2
• Rotatable Bonds: 21
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: slightly soluble in water; soluble in ethanol, diethyl ether, acetone, benzene, chloroform
• Apperance: needles
• Melting Point: 82-85 °C(lit.); 82-86 °C; 86.5°C; 89°C
• Boiling Point: 250°C at 1 mmHg; 260 °C(lit.); 260°C @ 1 mm Hg
• Density: 1.27 g/cm^3 at 16°C; 1.28 g/ml
• Optical Rotation: [α]20/D +58±3°, c = 2.5% in ethanol; [α]20/D +59°, c = 2.5 in ethanol; [α]22/D +58.8°, c = 2.5 in ethanol

Safety Information

• Storage Condition: Room Temperature (15-30°C), Desiccate
• RTECS: WN6620000
• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FDA 21 CFR (172.515); FDA 21 CFR (175.105)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥96.0% (GC); ≥97%; 95+%; 98%
• Grade: Halal; Kosher; purum
• Empirical Formula (Hill Notation): C28H38O19

DETAILS

MP Biomedicals - 02102979

Off-white to yellow powder

Sigma Aldrich - W303801

Packaging
1 kg in poly bottle
10 kg in poly drum
1 sample in glass bottle
25 kg in fiber drum

Sigma Aldrich - 252603

Packaging
1 kg in poly bottle
250 g in poly bottle
Protocols & Applications
LC-MS Analysis of Sucralose and Sucrose Octacetate on Ascentis RP-Amide