[5-acetyl-2-(acetyloxy)phenyl]methyl acetate

• ChemBase编号: 159019
• 分子式: C13H14O5
• 平均质量: 250.24726
• 单一同位素质量: 250.08412355
• SMILES: c1c(c(cc(c1)C(=O)C)COC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)OCc1cc(ccc1OC(=O)C)C(=O)C
• InChI: InChI=1S/C13H14O5/c1-8(14)11-4-5-13(18-10(3)16)12(6-11)7-17-9(2)15/h4-6H,7H2,1-3H3
• InChIKey: FMKMEWWKBLDKST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [5-acetyl-2-(acetyloxy)phenyl]methyl acetate
• IUPAC传统名: [5-acetyl-2-(acetyloxy)phenyl]methyl acetate
• 别名: 4'-Hydroxy-3'-(hydroxymethyl)acetophenone Diacetate; 1-[4-(Acetyloxy)-3-[(acetyloxy)methyl]phenyl]ethanone; 3-Acetoxymethyl-4-acetoxyacetophenone

登记号

• CAS号: 24085-04-1
• PubChem SID: 162253154
• PubChem CID: 154871

理论计算性质

• Acid pKa: 16.102364
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.81192994
• LogD (pH = 7.4): 0.81192994
• Log P: 0.81192994
• 摩尔折射率: 63.5606 cm^3
• 极化性: 24.827175 Å^3
• 极化表面积: 69.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane
• 外观: Colourless Oil

详细说明

Toronto Research Chemicals - A166600

Salmeterol intermediate.

参考文献

• Little, C., et al.: Mutagen., 4, 371 (1989)