2-(hydroxymethyl)oxane-3,4,5-triol

• ChemBase编号: 132557
• 分子式: C6H12O5
• 平均质量: 164.15648
• 单一同位素质量: 164.06847348
• SMILES: C1C(C(C(C(O1)CO)O)O)O
• Canonical SMILES: OCC1OCC(C(C1O)O)O
• InChI: InChI=1S/C6H12O5/c7-1-4-6(10)5(9)3(8)2-11-4/h3-10H,1-2H2
• InChIKey: MPCAJMNYNOGXPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC传统名: 2-(hydroxymethyl)oxane-3,4,5-triol
• 别名: 1,5-Anhydro-D-glucitol; 1,5-Anhydro-D-sorbitol

登记号

• CAS号: 154-58-5
• EC号: 205-829-3
• MDL号: MFCD00067386
• PubChem SID: 162226834; 24891181
• PubChem CID: 219984

理论计算性质

• Acid pKa: 12.66417
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -2.5683153
• LogD (pH = 7.4): -2.5683177
• Log P: -2.5683153
• 摩尔折射率: 34.8935 cm^3
• 极化性: 14.43744 Å^3
• 极化表面积: 90.15 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: crystalline

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

详细说明

Sigma Aldrich - A7165

Application
1,5-Anhydro-D-sorbitol, a cyclic polyol, is a metabolic product of 1,5 anhydro-D-fructose. 1,5-Anhydro-D-sorbitol is used as a reference in analytical procedures that assess the metabolism of 1,5 anhydro-D-fructose, a food supplement with potential benefits as an antioxidant, antimicrobial, and antidiabetic agent.