4-formyl-2,6-dimethylphenyl acetate

• ChemBase编号: 312679
• 分子式: C11H12O3
• 平均质量: 192.21118
• 单一同位素质量: 192.07864424
• SMILES: c1(c(cc(cc1C)C=O)C)OC(=O)C
• Canonical SMILES: O=Cc1cc(C)c(c(c1)C)OC(=O)C
• InChI: InChI=1S/C11H12O3/c1-7-4-10(6-12)5-8(2)11(7)14-9(3)13/h4-6H,1-3H3
• InChIKey: TVTIBBMRARODJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-formyl-2,6-dimethylphenyl acetate
• IUPAC传统名: 4-formyl-2,6-dimethylphenyl acetate
• 别名: 4-formyl-2,6-dimethylphenyl acetate

登记号

• CAS号: 95306-94-8
• MDL号: MFCD08753030

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.3198519
• LogD (pH = 7.4): 2.3198519
• Log P: 2.3198519
• 摩尔折射率: 53.8568 cm^3
• 极化性: 20.185593 Å^3
• 极化表面积: 43.37 Å^2