4-hydroxy(3,3,5,5-2H4)cyclohexan-1-one

• ChemBase编号: 170178
• 分子式: C6H10O2
• 平均质量: 114.1424
• 单一同位素质量: 114.06807956
• SMILES: C1CC(=O)CCC1O
• Canonical SMILES: OC1CCC(=O)CC1
• InChI: InChI=1S/C6H10O2/c7-5-1-2-6(8)4-3-5/h5,7H,1-4H2
• InChIKey: BXBJZYXQHHPVGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy(3,3,5,5-^2H₄)cyclohexan-1-one
• IUPAC传统名: 4-hydroxy(3,3,5,5-^2H₄)cyclohexan-1-one
• 别名: p-Hydroxy Cyclohexanone-d4; 4-Hydroxy Cyclohexanone-d4

登记号

• CAS号: 13482-24-1
• PubChem SID: 164226088
• PubChem CID: 71748847

理论计算性质

• Acid pKa: 15.227164
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.10147574
• LogD (pH = 7.4): 0.10147573
• Log P: 0.10147574
• 摩尔折射率: 29.9169 cm^3
• 极化性: 11.765034 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - H825172

Labelled 4-Hydroxycyclohexanone. A metabolite of Cyclohexanone.

参考文献

• Trager, W.F., et al.: J. Pharma. Sci., 56, 698 (1967)
• Lednicer, D., et al.: J. Med. Chem., 15, 1239 (1967)