4-氧代-2-环己烯-1,1-二甲酸乙酯 | 64836-82-4

• 分子结构分类: 有机化合物 - 有机氧化合物
• 中文名称: 4-氧代-2-环己烯-1,1-二甲酸乙酯
• 中文别名: 4-氧代-2-环己烯-1,1-二羧酸二乙酯
• 英文名称: 4,4-dicarboethoxy-2-cyclohexenone
• 英文别名: Diethyl 4-oxocyclohex-2-ene-1,1-dicarboxylate
• CAS: 64836-82-4
• 化学式: C₁₂H₁₆O₅
• 分子量: 240.256
• InChiKey: FPOLWTUFPPXVLO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.1
• 重原子数：
  17
• 可旋转键数：
  6
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.58
• 拓扑面积：
  69.7
• 氢给体数：
  0
• 氢受体数：
  5

安全信息

• 海关编码：
  2918300090

反应信息

• 作为反应物：
  描述：

  4-氧代-2-环己烯-1,1-二甲酸乙酯 在 selenium(IV) oxide 作用下， 以 溶剂黄146 、 叔丁醇 为溶剂， 生成 Diethyl 4-oxocyclohexa-2,5-diene-1,1-dicarboxylate
  参考文献：
  名称：

  Migration of electronegative substituents II. An extremely facile decarbethoxylation of 4,4-dicarbethoxycyclohexadienone.

  摘要：

  DOI：

  10.1016/s0040-4039(01)83774-6
• 作为产物：
  描述：

  甲撑丙二酸二乙酯 、 alkaline earth salt of/the/ methylsulfuric acid 在 溴 作用下， 生成 4-氧代-2-环己烯-1,1-二甲酸乙酯
  参考文献：
  名称：

  Synthesis of Cobalt Substituted 1,3-Diene Complexes with Unusual Structures and Their Exo Selective Diels-Alder Reactions

  摘要：

  The synthesis and characterization (including crystallographic data) of several substituted-pyridine (Rpyr) cobalt bis(dimethylglyoxime) 1,3-butadiene complexes (R = H, tBu, 3,5-diMe, and N,N-dimethylamino) and their Diels-Alder reactions with a variety of dienophiles are reported here. The cobalt-carbon bonds in the Diels-Alder cycloadducts can be cleaved so that cobalt complexes as well as functionalized organic cycloadducts are recovered. Through these cobalt-carbon bond cleavage reactions, cobalt-diene complexes can serve as synthons for a variety of 1,3-dienes such as 1,3-butadiene, 2-(trimethylsiloxy)-1,3-butadiene, iodoprene, (E)-1-methoxy-3-(trimethylsiloxy)-1,3-butadiene (Danishefsky's diene), and 1,2-dichloro-1,3-butadiene. The preparation of several cobalt-substituted 1,2- and 1,3-pentadiene complexes and highly exo-selective Diels-Alder reactions of the 1,3-pentadiene complexes are then discussed followed by demetalation reactions of these more highly substituted cobalt cycloadducts. These demetalation reactions maintain the stereochemical integrity found in the metal cycloadducts and also lead to cobalt recovery.

  DOI：

  10.1021/ja00094a037