(3-formyl-2,4,6-trimethylphenyl)methyl acetate

• ChemBase编号: 312030
• 分子式: C13H16O3
• 平均质量: 220.26434
• 单一同位素质量: 220.10994437
• SMILES: c1(c(c(cc(c1C=O)C)C)COC(=O)C)C
• Canonical SMILES: O=Cc1c(C)cc(c(c1C)COC(=O)C)C
• InChI: InChI=1S/C13H16O3/c1-8-5-9(2)13(7-16-11(4)15)10(3)12(8)6-14/h5-6H,7H2,1-4H3
• InChIKey: AVAXHSXXDPQPIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-formyl-2,4,6-trimethylphenyl)methyl acetate
• IUPAC传统名: (3-formyl-2,4,6-trimethylphenyl)methyl acetate
• 别名: 3-formyl-2,4,6-trimethylbenzyl acetate

登记号

• CAS号: 137380-48-4
• MDL号: MFCD03756654

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.899788
• LogD (pH = 7.4): 2.899788
• Log P: 2.899788
• 摩尔折射率: 63.733 cm^3
• 极化性: 23.80151 Å^3
• 极化表面积: 43.37 Å^2