(2S,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol

• ChemBase编号: 154381
• 分子式: C6H14O6
• 平均质量: 182.17176
• 单一同位素质量: 182.07903817
• SMILES: C([C@@H]([C@H]([C@@H]([C@H](CO)O)O)O)O)O
• Canonical SMILES: OC[C@@H]([C@H]([C@@H]([C@H](CO)O)O)O)O
• InChI: InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5+,6+/m0/s1
• InChIKey: FBPFZTCFMRRESA-UNTFVMJOSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol
• IUPAC传统名: L-iditol
• 别名: L-Iditol; L-Iditol

登记号

• CAS号: 488-45-9
• MDL号: MFCD00064289
• PubChem SID: 162248520
• PubChem CID: 5460044

理论计算性质

• Acid pKa: 12.585201
• 质子受体: 6
• 质子供体: 6
• LogD (pH = 5.5): -3.7300189
• LogD (pH = 7.4): -3.7300217
• Log P: -3.7300189
• 摩尔折射率: 38.4036 cm^3
• 极化性: 15.776147 Å^3
• 极化表面积: 121.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Methanol; Water
• 外观: White to Off-White Solid
• 熔点: 70-72°C; 78-80 °C(lit.)

安全信息

• 保存条件: -20°C Freezer
• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98%
• Empirical Formula (Hill Notation): C6H14O6

详细说明

Sigma Aldrich - I6035

General description
A rare sugar alcohol (polyol).

Toronto Research Chemicals - I175000

Occurs naturally along with D-Glucitol in plants, including in the berry of mountain ash (Sorbus aucuparia). Allitol, D-talitol and L-iditol are sugar alcohols that are rare in nature.

参考文献

• Hough, L., et al.: Phytochemistry, 5, 171 (1966)
• George, D., et al.: J. Ethanopharmacol., 37, 151 (1966)
• Izumori, K., et al.: J. Biotechnol., 124, 717 (1966)