2,2-dimethyl-1-(4-methylphenyl)cyclopropane-1-carboxylic acid

• ChemBase编号: 311970
• 分子式: C13H16O2
• 平均质量: 204.26494
• 单一同位素质量: 204.11502975
• SMILES: C1(C(C1)(C)C)(C(=O)O)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)C1(CC1(C)C)C(=O)O
• InChI: InChI=1S/C13H16O2/c1-9-4-6-10(7-5-9)13(11(14)15)8-12(13,2)3/h4-7H,8H2,1-3H3,(H,14,15)
• InChIKey: SSLIEVKLCVTOOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-1-(4-methylphenyl)cyclopropane-1-carboxylic acid
• IUPAC传统名: 2,2-dimethyl-1-(4-methylphenyl)cyclopropane-1-carboxylic acid
• 别名: 2,2-dimethyl-1-(4-methylphenyl)cyclopropanecarboxylic acid

登记号

• CAS号: 884091-24-1
• MDL号: MFCD02632338

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4296014
• LogD (pH = 7.4): 0.6523269
• Log P: 3.3467565
• 摩尔折射率: 58.7038 cm^3
• 极化性: 22.917765 Å^3
• 极化表面积: 37.3 Å^2