1-(1-hydroxycyclohexyl)-3,3-dimethylbutan-2-one

• ChemBase编号: 311064
• 分子式: C12H22O2
• 平均质量: 198.30188
• 单一同位素质量: 198.16197994
• SMILES: C(=O)(CC1(O)CCCCC1)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)CC1(O)CCCCC1
• InChI: InChI=1S/C12H22O2/c1-11(2,3)10(13)9-12(14)7-5-4-6-8-12/h14H,4-9H2,1-3H3
• InChIKey: QPRRZURRQSJTQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-hydroxycyclohexyl)-3,3-dimethylbutan-2-one
• IUPAC传统名: 1-(1-hydroxycyclohexyl)-3,3-dimethylbutan-2-one
• 别名: 1-(1-hydroxycyclohexyl)-3,3-dimethylbutan-2-one

登记号

• CAS号: 59671-45-3
• MDL号: MFCD05863688

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0486202
• LogD (pH = 7.4): 3.0486202
• Log P: 3.0486202
• 摩尔折射率: 57.2026 cm^3
• 极化性: 22.792774 Å^3
• 极化表面积: 37.3 Å^2