4-(hydroxymethyl)-2,6-dimethylphenyl acetate

• ChemBase编号: 312396
• 分子式: C11H14O3
• 平均质量: 194.22706
• 单一同位素质量: 194.09429431
• SMILES: c1(c(cc(cc1C)CO)C)OC(=O)C
• Canonical SMILES: OCc1cc(C)c(c(c1)C)OC(=O)C
• InChI: InChI=1S/C11H14O3/c1-7-4-10(6-12)5-8(2)11(7)14-9(3)13/h4-5,12H,6H2,1-3H3
• InChIKey: PCGGJNYPXBKTJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-2,6-dimethylphenyl acetate
• IUPAC传统名: 4-(hydroxymethyl)-2,6-dimethylphenyl acetate
• 别名: 4-(hydroxymethyl)-2,6-dimethylphenyl acetate

登记号

• CAS号: 915920-75-1
• MDL号: MFCD08753018

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8399998
• LogD (pH = 7.4): 1.8399998
• Log P: 1.8399998
• 摩尔折射率: 54.0887 cm^3
• 极化性: 20.744104 Å^3
• 极化表面积: 46.53 Å^2