[(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编号: 102767
• 分子式: C28H38O19
• 平均质量: 678.58992
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: [(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传统名: [(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
• 别名: 蔗糖八乙酸酯; 八乙酸蔗糖酯; 蔗糖八乙酸酯; D-(+)-Sucrose octaacetate; D-(+)-Sucrose octaacetate; Sucrose octaacetate; Sucrose octaacetate; SUCROSE OCTAACETATE

登记号

• CAS号: 126-14-7
• EC号: 204-772-1
• MDL号: MFCD00006623
• Beilstein号: 79290
• PubChem SID: 24888180; 24901440; 162089062; 24855224
• PubChem CID: 31340
• FEMA编号: 3038
• 维基百科标题: Sucrose_octaacetate
• 欧洲委员会编号: 4219
• Flavis Number: 16.081

理论计算性质

• 质子受体: 11
• 质子供体: 0
• LogD (pH = 5.5): -0.9998317
• LogD (pH = 7.4): -0.9998317
• Log P: -0.9998317
• 摩尔折射率: 141.9861 cm^3
• 极化性: 59.79338 Å^3
• 极化表面积: 238.09 Å^2
• 可自由旋转的化学键: 21
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: slightly soluble in water; soluble in ethanol, diethyl ether, acetone, benzene, chloroform
• 外观: needles
• 熔点: 82-85 °C(lit.); 82-86 °C; 86.5°C; 89°C
• 沸点: 250°C at 1 mmHg; 260 °C(lit.); 260°C @ 1 mm Hg
• 密度: 1.27 g/cm^3 at 16°C; 1.28 g/ml
• 比旋光度: [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

安全信息

• 保存条件: Room Temperature (15-30°C), Desiccate
• RTECS编号: WN6620000
• 德国WGK号: 2
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: 2-8°C
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FDA 21 CFR (172.515); FDA 21 CFR (175.105)

药理学性质

• 过敏源: no known allergens

产品相关信息

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

详细说明

MP Biomedicals - 02102979

Off-white to yellow powder

Sigma Aldrich - W303801

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

Sigma Aldrich - 252603

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