4-(4-ethoxy-3-methylphenyl)-4-hydroxybutanoic acid

• ChemBase编号: 18242
• 分子式: C13H18O4
• 平均质量: 238.27962
• 单一同位素质量: 238.12050906
• SMILES: c1c(ccc(c1C)OCC)C(CCC(=O)O)O
• Canonical SMILES: CCOc1ccc(cc1C)C(CCC(=O)O)O
• InChI: InChI=1S/C13H18O4/c1-3-17-12-6-4-10(8-9(12)2)11(14)5-7-13(15)16/h4,6,8,11,14H,3,5,7H2,1-2H3,(H,15,16)
• InChIKey: MXEQIRCHABLPOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-ethoxy-3-methylphenyl)-4-hydroxybutanoic acid
• IUPAC传统名: 4-(4-ethoxy-3-methylphenyl)-4-hydroxybutanoic acid
• 别名: 4-(4-Ethoxy-3-methyl-phenyl)-4-hydroxy-butyric acid; 4-(4-ethoxy-3-methylphenyl)-4-hydroxybutanoic acid

登记号

• CAS号: 879053-56-2
• MDL号: MFCD08056157
• PubChem SID: 160981549
• PubChem CID: 6485714

理论计算性质

• Acid pKa: 4.0992594
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5674287
• LogD (pH = 7.4): -1.1175262
• Log P: 1.9818784
• 摩尔折射率: 64.3361 cm^3
• 极化性: 24.961813 Å^3
• 极化表面积: 66.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false