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

• ChemBase编号: 138097
• 分子式: C40H62O19
• 平均质量: 846.90888
• 单一同位素质量: 846.38852976
• SMILES: CC(C)C(=O)OC[C@@]1([C@H]([C@@H]([C@H](O1)COC(=O)C)OC(=O)C(C)C)OC(=O)C(C)C)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C)OC(=O)C(C)C)OC(=O)C(C)C)OC(=O)C(C)C
• Canonical SMILES: CC(=O)OC[C@H]1O[C@H](O[C@]2(COC(=O)C(C)C)O[C@@H]([C@H]([C@@H]2OC(=O)C(C)C)OC(=O)C(C)C)COC(=O)C)[C@@H]([C@H]([C@@H]1OC(=O)C(C)C)OC(=O)C(C)C)OC(=O)C(C)C
• InChI: InChI=1S/C40H62O19/c1-18(2)33(43)51-17-40(32(57-38(48)23(11)12)29(54-35(45)20(5)6)27(58-40)16-50-25(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
• InChIKey: ZNEBZIJCDDCNRC-SWTLDUCYSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,3S,4R,5R)-5-[(acetyloxy)methyl]-2-{[(2R,3R,4S,5R,6R)-6-[(acetyloxy)methyl]-3,4,5-tris[(2-methylpropanoyl)oxy]oxan-2-yl]oxy}-3,4-bis[(2-methylpropanoyl)oxy]oxolan-2-yl]methyl 2-methylpropanoate
• IUPAC传统名: [(2S,3S,4R,5R)-5-[(acetyloxy)methyl]-2-{[(2R,3R,4S,5R,6R)-6-[(acetyloxy)methyl]-3,4,5-tris[(2-methylpropanoyl)oxy]oxan-2-yl]oxy}-3,4-bis[(2-methylpropanoyl)oxy]oxolan-2-yl]methyl 2-methylpropanoate
• 别名: 蔗糖乙酸异丁酸酯 溶液; 乙酸异丁酸蔗糖酯; Sucrose diacetate hexaisobutyrate; SAIB-SG-ET-10; Sucrose acetate isobutyrate solution; SAIB; Sucrose acetate isobutyrate

登记号

• CAS号: 126-13-6
• EC号: 204-771-6
• MDL号: MFCD00041859
• PubChem SID: 162232355; 24874317; 24902076; 24874475; 24874316
• PubChem CID: 2735139

理论计算性质

• 里宾斯基五规则: false
• 质子受体: 11
• 质子供体: 0
• LogD (pH = 5.5): 6.461301
• LogD (pH = 7.4): 6.461301
• Log P: 6.461301
• 摩尔折射率: 197.1945 cm^3
• 极化性: 81.56743 Å^3
• 极化表面积: 238.09 Å^2
• 可自由旋转的化学键: 27

分子性质

理化性质

• 熔点: -7 °C(lit.); -83 °C
• 沸点: 105 °C; 288 °C; 288 °C(lit.); 78 °C
• 闪点: 15 °C; 21 °C; 59 °F; 69.8 °F
• 密度: 1.1 g/mL at 25 °C; 1.11 g/mL at 25 °C; 1.146 g/mL at 25 °C; 1.146 g/mL at 25 °C(lit.)
• 折射率: n20/D 1.446; n20/D 1.457(lit.)
• 蒸汽压: 40 mmHg ( 20 °C)
• 比旋光度: [α]20/D +49°, c = 1 in chloroform

安全信息

• 欧盟危险性物质标志: 易燃性(Flammable) (F)
• 联合国危险货物编号: 1170; 1173
• 德国WGK号: 1; 3; nwg
• 联合国危险货物等级: 3
• 联合国危险货物包装类别(PG): 2
• 危险公开号: 10; 11; 11-52/53
• 安全公开号: 16; 16-61
• GHS危险品标识: GHS02; GHS07
• GHS警示词: Danger
• GHS危险声明: H225; H225-H319
• GHS警示性声明: P210; P210-P305 + P351 + P338
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter; Eyeshields, Gloves
• RID/ADR: UN 1170 3/PG 2; UN 1173 3/PG 2
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FDA 21 CFR (172.833)

产品相关信息

• 浓度: 90 wt. % in denatured ethanol; 90 wt. % in ethanol; 90 wt. % in ethyl acetate
• 级别: FG; Kosher
• Empirical Formula (Hill Notation): C40H62O19

详细说明

Sigma Aldrich - 525286

包装
20 L in poly drum
250 mL in glass bottle
4 L in glass bottle

Sigma Aldrich - 525294

包装
4 L in glass bottle

Sigma Aldrich - W518107

包装
1 kg in poly bottle
1 sample in glass bottle

Sigma Aldrich - W518018

包装
1 sample in glass bottle
10 kg in poly drum

Sigma Aldrich - 525162

包装
250 mL in poly bottle
4 L in poly bottle