1,4-二氢过氧环己烷-1,4-二醇 | 141561-97-9

• 分子结构分类: 有机化合物 - 有机氧化合物
• 中文名称: 1,4-二氢过氧环己烷-1,4-二醇
• 英文名称: 1,4-hydroxy-1,4-dihydroperoxycyclohexane
• 英文别名: 1,4-Bis(hydroperoxy)cyclohexane-1,4-diol；1,4-dihydroperoxycyclohexane-1,4-diol
• CAS: 141561-97-9
• 化学式: C₆H₁₂O₆
• 分子量: 180.158
• InChiKey: WIEZPBWPZXXZBM-UHFFFAOYSA-N

物化性质

• 沸点：
  455.7±45.0 °C(Predicted)
• 密度：
  1.59±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  -1.3
• 重原子数：
  12
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  99.4
• 氢给体数：
  4
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  1,4-环己二酮 在 双氧水 作用下， 以 乙醚 为溶剂， 反应 240.0h， 以2.92 g的产率得到1,4-二氢过氧环己烷-1,4-二醇
  参考文献：
  名称：

  Experimental and quantum-chemical study of the interaction of cyclohexanediones and their monoethylene ketals with hydrogen peroxide

  摘要：

  The reactivity of cyclohexanediones and their monoethylene ketals with hydrogen peroxide was studied. It was established that 1,2- and 1,3-cyclohexanediones virtually do not react with H2O2, whereas 1,4-cyclohexanedione forms 1,4-dihydroxy-1,4-dihydroperoxycyclohexane. Monoethylene ketals of cyclohexanediones react with hydrogen peroxide to form the corresponding alpha-hydroxy-alpha-hydroperoxides. The stereoelectronic factors determining the difference in reactivity of the carbonyl fragment in cyclohexanone, 1,2-cyclohexanedione, and its monoethylene ketal were analyzed within the framework of the semiempirical quantum chemical method MNDO.

  DOI：

  10.1007/bf00863923

文献信息

• Experimental and quantum-chemical study of the interaction of cyclohexanediones and their monoethylene ketals with hydrogen peroxide
  作者：E. K. Starostin、A. A. Mazurchik、A. V. Ignatenko、V. M. Promyslov、N. D. Chuvylkin、G. I. Nikitin

  DOI：10.1007/bf00863923

  日期：1992.1

  The reactivity of cyclohexanediones and their monoethylene ketals with hydrogen peroxide was studied. It was established that 1,2- and 1,3-cyclohexanediones virtually do not react with H2O2, whereas 1,4-cyclohexanedione forms 1,4-dihydroxy-1,4-dihydroperoxycyclohexane. Monoethylene ketals of cyclohexanediones react with hydrogen peroxide to form the corresponding alpha-hydroxy-alpha-hydroperoxides. The stereoelectronic factors determining the difference in reactivity of the carbonyl fragment in cyclohexanone, 1,2-cyclohexanedione, and its monoethylene ketal were analyzed within the framework of the semiempirical quantum chemical method MNDO.