2-[4-(2-methylpropyl)phenyl]propan-1-ol

• ChemBase编号: 171500
• 分子式: C13H20O
• 平均质量: 192.2973
• 单一同位素质量: 192.15141526
• SMILES: c1cc(ccc1CC(C)C)C(CO)C
• Canonical SMILES: OCC(c1ccc(cc1)CC(C)C)C
• InChI: InChI=1S/C13H20O/c1-10(2)8-12-4-6-13(7-5-12)11(3)9-14/h4-7,10-11,14H,8-9H2,1-3H3
• InChIKey: IZXWIWYERZDWOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2-methylpropyl)phenyl]propan-1-ol
• IUPAC传统名: 2-[4-(2-methylpropyl)phenyl]propan-1-ol
• 别名: β-Methyl-4-(2-methylpropyl)benzeneethanol; 2-(4-Isobutylphenyl)propanol; 2-(4-Isobutylphenyl)propyl Alcohol; Ibuprofen Alcohol

登记号

• CAS号: 36039-36-8
• PubChem SID: 164227410
• PubChem CID: 595160

理论计算性质

• Acid pKa: 15.401177
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.5491078
• LogD (pH = 7.4): 3.5491078
• Log P: 3.5491078
• 摩尔折射率: 60.8923 cm^3
• 极化性: 23.713755 Å^3
• 极化表面积: 20.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - I140045

Ibuprofen alcohol is an impurity of Ibuprofen (I140000). Ibuprofen impurity P as per EP.

参考文献

• Haikala, V., et al.: J. Pharm. Sci., 80, 456 (1991)
• Zhao, J., et al.: Anal. Chem., 72, 302 (1991)
• Kucera, R., et al.: J. Pharm. Biomed. Anal., 38, 609 (1991)