{4-[hydroxy(2H2)methyl]cyclohexyl}(2H2)methanol

• ChemBase编号: 136632
• 分子式: C8H16O2
• 平均质量: 144.21144
• 单一同位素质量: 144.11502975
• SMILES: C(C1CCC(CC1)CO)O
• Canonical SMILES: OCC1CCC(CC1)CO
• InChI: InChI=1S/C8H16O2/c9-5-7-1-2-8(6-10)4-3-7/h7-10H,1-6H2
• InChIKey: YIMQCDZDWXUDCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[hydroxy(^2H₂)methyl]cyclohexyl}(^2H₂)methanol
• IUPAC传统名: {4-[hydroxy(^2H₂)methyl]cyclohexyl}(^2H₂)methanol
• 别名: 1,4-Cyclohexane dimethanol-d4

登记号

• MDL号: MFCD20527184
• PubChem SID: 162230902
• PubChem CID: 71309956

理论计算性质

• Acid pKa: 17.643053
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.52400035
• LogD (pH = 7.4): 0.5240004
• Log P: 0.5240004
• 摩尔折射率: 40.4066 cm^3
• 极化性: 15.977569 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

• 沸点: 283 °C(lit.)
• 质量偏移: M+4

产品相关信息

• 纯度: 98% (CP)
• 同位素纯度: 98 atom % D
• Mol. Weight: mol wt 148.2 by atom % calculation
• Empirical Formula (Hill Notation): C8D4H12O2

详细说明

Sigma Aldrich - 677108

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.