3-(2,4-Diethyl-phenyl)-2,2-dimethyl-3-oxo-propionic acid methyl ester | 217472-96-3

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 3-(2,4-Diethyl-phenyl)-2,2-dimethyl-3-oxo-propionic acid methyl ester
• 英文别名: Methyl 3-(2,4-diethylphenyl)-2,2-dimethyl-3-oxopropanoate
• CAS: 217472-96-3
• 化学式: C₁₆H₂₂O₃
• 分子量: 262.349
• InChiKey: SBGFSJQAAFKYPX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.2
• 重原子数：
  19
• 可旋转键数：
  6
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  43.4
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  3-(2,4-Diethyl-phenyl)-2,2-dimethyl-3-oxo-propionic acid methyl ester 在 氧气 作用下， 以 正己烷 为溶剂， 反应 13.0h， 以38%的产率得到3-(2-Acetyl-4-ethyl-phenyl)-2,2-dimethyl-3-oxo-propionic acid methyl ester
  参考文献：
  名称：

  Solvent Dependent Photochemical Reactions of 3-(2-Alkylphenyl)-2,2-dimethyl-3-oxopropanoates and Their Related Compounds

  摘要：

  Photochemical reactions of methyl 3-(o-alkylphenyl)-2,2-dimethyl-3-oxopropanotes in hexane gave only the corresponding benzocyclobutenols. However, when irradiation was carried out in methanol, 3-oxonaphthalenones were produced together with the benzocyclobutenols. The ratio of benzocyclobutenol to naphthalenone depends on the bulkiness of the alkyl group in the ortho position. Intermediary 1,4-diradicals or dienols were efficiently trapped by oxygen to afford the corresponding peroxides and/or oxygenated compounds derived from the peroxides.

  DOI：

  10.1021/jo981433b
• 作为产物：
  描述：

  3-(2,4-Diethyl-phenyl)-3-oxo-propionic acid methyl ester 、 碘甲烷 在 sodium hydride 作用下， 生成 3-(2,4-Diethyl-phenyl)-2,2-dimethyl-3-oxo-propionic acid methyl ester
  参考文献：
  名称：

  Solvent Dependent Photochemical Reactions of 3-(2-Alkylphenyl)-2,2-dimethyl-3-oxopropanoates and Their Related Compounds

  摘要：

  Photochemical reactions of methyl 3-(o-alkylphenyl)-2,2-dimethyl-3-oxopropanotes in hexane gave only the corresponding benzocyclobutenols. However, when irradiation was carried out in methanol, 3-oxonaphthalenones were produced together with the benzocyclobutenols. The ratio of benzocyclobutenol to naphthalenone depends on the bulkiness of the alkyl group in the ortho position. Intermediary 1,4-diradicals or dienols were efficiently trapped by oxygen to afford the corresponding peroxides and/or oxygenated compounds derived from the peroxides.

  DOI：

  10.1021/jo981433b