4-hydroxy-4-(4-methoxy-2,5-dimethylphenyl)butanoic acid

• ChemBase编号: 31469
• 分子式: C13H18O4
• 平均质量: 238.27962
• 单一同位素质量: 238.12050906
• SMILES: c1(cc(c(cc1C)OC)C)C(CCC(=O)O)O
• Canonical SMILES: Cc1cc(OC)c(cc1C(CCC(=O)O)O)C
• InChI: InChI=1S/C13H18O4/c1-8-7-12(17-3)9(2)6-10(8)11(14)4-5-13(15)16/h6-7,11,14H,4-5H2,1-3H3,(H,15,16)
• InChIKey: CVXGRCQCQPJBTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-4-(4-methoxy-2,5-dimethylphenyl)butanoic acid
• IUPAC传统名: 4-hydroxy-4-(4-methoxy-2,5-dimethylphenyl)butanoic acid
• 别名: 4-hydroxy-4-(4-methoxy-2,5-dimethylphenyl)butanoic acid; 4-Hydroxy-4-(4-methoxy-2,5-dimethyl-phenyl)-butyric acid

登记号

• CAS号: 879053-36-8
• MDL号: MFCD07791456
• PubChem SID: 160994776
• PubChem CID: 6500149

理论计算性质

• Acid pKa: 4.220293
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8389931
• LogD (pH = 7.4): -0.8810545
• Log P: 2.1384919
• 摩尔折射率: 64.6287 cm^3
• 极化性: 24.887032 Å^3
• 极化表面积: 66.76 Å^2
• 可自由旋转的化学键: 5
• 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