[dimethyl(2H3)-1,3-dioxolan-4-yl](2H2)methanol

• ChemBase编号: 135020
• 分子式: C6H12O3
• 平均质量: 132.15768
• 单一同位素质量: 132.07864424
• SMILES: C1C(OC(O1)(C)C)CO
• Canonical SMILES: OCC1COC(O1)(C)C
• InChI: InChI=1S/C6H12O3/c1-6(2)8-4-5(3-7)9-6/h5,7H,3-4H2,1-2H3
• InChIKey: RNVYQYLELCKWAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [dimethyl(^2H₃)-1,3-dioxolan-4-yl](^2H₂)methanol
• IUPAC传统名: [dimethyl(^2H₃)-1,3-dioxolan-4-yl](^2H₂)methanol
• 别名: DL-异亚丙基甘油-1,1,2,3,3-d5; DL-Isopropylideneglycerol-1,1,2,3,3-d5

登记号

• MDL号: MFCD04118261
• PubChem SID: 162229295
• PubChem CID: 71309036

理论计算性质

• Acid pKa: 14.596533
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.13658941
• LogD (pH = 7.4): -0.13658944
• Log P: -0.13658941
• 摩尔折射率: 32.7231 cm^3
• 极化性: 13.110614 Å^3
• 极化表面积: 38.69 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

• 沸点: 188-189 °C
• 密度: 1.103 g/mL at 25 °C
• 质量偏移: M+5

产品相关信息

• 纯度: 98% (CP)
• 同位素纯度: 98 atom % D
• Mol. Weight: mol wt 137.10 by atom % calculation
• Empirical Formula (Hill Notation): C6D5H7O3

详细说明

Sigma Aldrich - 614599

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.