(2H6)propane-1,3-diol

• ChemBase编号: 134977
• 分子式: C3H8O2
• 平均质量: 76.09442
• 单一同位素质量: 76.0524295
• SMILES: C(CO)CO
• Canonical SMILES: OCCCO
• InChI: InChI=1S/C3H8O2/c4-2-1-3-5/h4-5H,1-3H2
• InChIKey: YPFDHNVEDLHUCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (^2H₆)propane-1,3-diol
• IUPAC传统名: (^2H₆)propane-1,3-diol
• 别名: 1,3-丙二醇-d6; 1,3-Propane-d6-diol; 1,3-Dihydroxypropane-d6; 1,3-Propylene Glycol-d6; 1,3-Propylenediol; 2-Deoxyglycerol; Bio-PDO; NSC 65426; PG; Susterra; Trimethylene glycol; Zemea; Zemea propanediol; β-Propylene glycol; ω-Propanediol; 1,3-Propanediol-d6

登记号

• MDL号: MFCD01074057
• PubChem SID: 162229252
• PubChem CID: 57882501

理论计算性质

• Acid pKa: 15.599172
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -1.1487193
• LogD (pH = 7.4): -1.1487193
• Log P: -1.1487193
• 摩尔折射率: 19.419 cm^3
• 极化性: 7.5336413 Å^3
• 极化表面积: 40.46 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Methanol
• 外观: Light Yellow Oil
• 熔点: -27 °C(lit.)
• 沸点: 214 °C(lit.)
• 密度: 1.107 g/mL at 25 °C
• 质量偏移: M+6

产品相关信息

• 同位素纯度: 98 atom % D
• Mol. Weight: mol wt 82.07 by atom % calculation
• 线性分子式: HOCD2CD2CD2OH

详细说明

Sigma Aldrich - 613525

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.