2-(3-Oxocyclohex-1-enyl)cyclohexan-1,3-dion | 27336-93-2

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 2-(3-Oxocyclohex-1-enyl)cyclohexan-1,3-dion
• 英文别名: 3-Hydroxy-2-(3-oxocyclohexen-1-yl)cyclohex-2-en-1-one
• CAS: 27336-93-2
• 化学式: C₁₂H₁₄O₃
• 分子量: 206.241
• InChiKey: YAZVGEKDEJPNEO-UHFFFAOYSA-N

物化性质

• 熔点：
  155-156 °C(Solv: ethyl acetate (141-78-6))
• 沸点：
  345.0±42.0 °C(Predicted)
• 密度：
  1.312±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.4
• 重原子数：
  15
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  54.4
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  2-(3-Oxocyclohex-1-enyl)cyclohexan-1,3-dion 在 氨 、 formamide 作用下， 生成 3-(2,6-Diamino-phenyl)-cyclohex-2-enone
  参考文献：
  名称：

  Polycyclic N-hetero compounds. X. Reactions of 1,3-cyclohexanedione and its dimer with formamide or trisformylaminomethane.

  摘要：

  Condensation of 1, 3-cyclohexanedione (I) with formamide gave 9, 10-dihydro-1, 3, 5, 7-tetraazaphenanthrene (II), 1, 2, 3, 4, 5, 6, 7, 8, 9, 10-decahydro-11, 13-diazabenzo [g] chrysene-1, -5-dione (III), 1, 2, 5, 6-tetrahydro-3, 7, 9, 11, 13-pentaazadibenzophenanthrene (IV), and 7, 8, 13, 14-tetrahydro-2, 4, 6, 10, 12-pentaazabenzo [c] chrysene (V). Dehydrogenation of II with sulfur gave 1, 3, 5, 7-tetraazaphenanthrene (VI). To make sure the formation mechanism of IV and V, dimer of I (enol form of VII') was heated with formamide or trisformyl-aminomethane and the formation of IV and V were confirmed.

  DOI：

  10.1248/cpb.24.591
• 作为产物：
  描述：

  Dimeres 1.3-Cyclohexandion 在 硫酸 作用下， 生成 2-(3-Oxocyclohex-1-enyl)cyclohexan-1,3-dion
  参考文献：
  名称：

  Polycyclic N-hetero compounds. X. Reactions of 1,3-cyclohexanedione and its dimer with formamide or trisformylaminomethane.

  摘要：

  Condensation of 1, 3-cyclohexanedione (I) with formamide gave 9, 10-dihydro-1, 3, 5, 7-tetraazaphenanthrene (II), 1, 2, 3, 4, 5, 6, 7, 8, 9, 10-decahydro-11, 13-diazabenzo [g] chrysene-1, -5-dione (III), 1, 2, 5, 6-tetrahydro-3, 7, 9, 11, 13-pentaazadibenzophenanthrene (IV), and 7, 8, 13, 14-tetrahydro-2, 4, 6, 10, 12-pentaazabenzo [c] chrysene (V). Dehydrogenation of II with sulfur gave 1, 3, 5, 7-tetraazaphenanthrene (VI). To make sure the formation mechanism of IV and V, dimer of I (enol form of VII') was heated with formamide or trisformyl-aminomethane and the formation of IV and V were confirmed.

  DOI：

  10.1248/cpb.24.591

文献信息

• KOYAMA T.; FUKUOKA S.; HIROTA T.; MAEYAMA J.; OHMORI S.; YAMATO M., CHEM. AND PHARM. BULL. <CPBT-AL> 1976, 24, NO 4, 591-595
  作者：KOYAMA T.、 FUKUOKA S.、 HIROTA T.、 MAEYAMA J.、 OHMORI S.、 YAMATO M.

  DOI：——

  日期：——