3-methyl-2-(3-methylphenoxy)butanoic acid

• ChemBase编号: 311783
• 分子式: C12H16O3
• 平均质量: 208.25364
• 单一同位素质量: 208.10994437
• SMILES: C(=O)(C(Oc1cc(ccc1)C)C(C)C)O
• Canonical SMILES: CC(C(C(=O)O)Oc1cccc(c1)C)C
• InChI: InChI=1S/C12H16O3/c1-8(2)11(12(13)14)15-10-6-4-5-9(3)7-10/h4-8,11H,1-3H3,(H,13,14)
• InChIKey: VNGYPVYWLSMETA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-2-(3-methylphenoxy)butanoic acid
• IUPAC传统名: 3-methyl-2-(3-methylphenoxy)butanoic acid
• 别名: 3-methyl-2-(3-methylphenoxy)butanoic acid

登记号

• CAS号: 63403-11-2
• MDL号: MFCD05863709

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8330841
• LogD (pH = 7.4): 0.15357558
• Log P: 3.2632387
• 摩尔折射率: 57.1365 cm^3
• 极化性: 22.489069 Å^3
• 极化表面积: 46.53 Å^2