(2-13C)hexane-1,2,3,4,5,6-hexol

• ChemBase编号: 135193
• 分子式: C6H14O6
• 平均质量: 183.16441484
• 单一同位素质量: 183.08239301
• SMILES: C(C(C(C([13CH](CO)O)O)O)O)O
• Canonical SMILES: OC[13CH](C(C(C(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/i3+1
• InChIKey: FBPFZTCFMRRESA-LBPDFUHNSA-N

名称和登记号

名称

• IUPAC标准名: (2-^1^3C)hexane-1,2,3,4,5,6-hexol
• IUPAC传统名: (2-^1^3C)hexane-1,2,3,4,5,6-hexol
• 别名: D-葡糖醇-2-13C; D-山梨醇-2-13C; D-Glucitol-2-13C; D-Sorbitol-2-13C

登记号

• PubChem SID: 162229468
• PubChem CID: 71309142

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

• 熔点: 98-100 °C(lit.)
• 比旋光度: [α]25/D +101°, c = 0.5 in acidified ammonium molybdate
• 质量偏移: M+1

产品相关信息

• 纯度: 99% (CP)
• 同位素纯度: 99 atom % 13C
• Mol. Weight: mol wt 183.08 by atom % calculation
• Empirical Formula (Hill Notation): 13CC5H14O6

详细说明

Sigma Aldrich - 605522

包装
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.