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

• ChemBase编号: 171760
• 分子式: C12H18O
• 平均质量: 178.27072
• 单一同位素质量: 178.1357652
• SMILES: c1c(ccc(c1)CC(C)C)C(O)C
• Canonical SMILES: CC(Cc1ccc(cc1)C(O)C)C
• InChI: InChI=1S/C12H18O/c1-9(2)8-11-4-6-12(7-5-11)10(3)13/h4-7,9-10,13H,8H2,1-3H3
• InChIKey: VLVILBSSXMZZCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-methylpropyl)phenyl]ethan-1-ol
• IUPAC传统名: 1-[4-(2-methylpropyl)phenyl]ethanol
• 别名: 1-[4-(2-methylpropyl)phenyl]ethan-1-ol; α-Methyl-4-(2-methylpropyl)benzenemethanol; 1-(4-Isobutylphenyl)ethanol; 1-(4'-Isobutylphenyl)ethanol; 1-(p-Isobutylphenyl)ethanol; 4-(2-Methylpropyl)-α-methylbenzenemethanol; α-(4-Isobutylphenyl)ethyl Alcohol; α-(4-Isobutylphenyl)ethanol

登记号

• CAS号: 40150-92-3
• MDL号: MFCD08275597
• PubChem SID: 164227670
• PubChem CID: 181654

理论计算性质

• Acid pKa: 14.83491
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.312049
• LogD (pH = 7.4): 3.312049
• Log P: 3.312049
• 摩尔折射率: 56.0845 cm^3
• 极化性: 21.94412 Å^3
• 极化表面积: 20.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.369

产品相关信息

• 纯度: 95%

详细说明

Toronto Research Chemicals - I780300

The photodegradation product of Ibuprofen (I140000). Shows cytotoxicity activity.

参考文献

• Kobayashi, S., et al.: Biochemistry, 23, 4589 (1984)
• Karthein, R., et al.: Eur. J. Biochem., 171, 313 (1984)
• Maranon, M., et al.: Phytochem., 37, 1217 (1984)