3,6-di-tert-butyl-4-(3,6-di-tert-butyl-2-phenoxyphenoxy)-2-phenoxycyclohexa-2,5-dienone | 852574-87-9

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 3,6-di-tert-butyl-4-(3,6-di-tert-butyl-2-phenoxyphenoxy)-2-phenoxycyclohexa-2,5-dienone
• 英文别名: 3,6-Ditert-butyl-4-(3,6-ditert-butyl-2-phenoxyphenoxy)-2-phenoxycyclohexa-2,5-dien-1-one
• CAS: 852574-87-9
• 化学式: C₄₀H₅₀O₄
• 分子量: 594.835
• InChiKey: WPAIGKVHKJYFQV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  11.9
• 重原子数：
  44
• 可旋转键数：
  10
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  44.8
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  3,6-di-tert-butyl-4-(3,6-di-tert-butyl-2-phenoxyphenoxy)-2-phenoxycyclohexa-2,5-dienone 以 甲苯 为溶剂， 生成 2-phenoxy-3,6-di-tert-butylphenoxy radical
  参考文献：
  名称：

  The oxidation of 2-alkoxy-3,6-di-tert-butylphenols. The reversible dimerization of 2-alkoxy-3,6-di-tert-butylphenoxy radicals

  摘要：

  The oxidation of 2-alkoxy-3,6-di-tert-butylphenols has been studied. It was found that 2-RO-3,6-di-tert-butylphenoxy radicals (R = Et, Pr, Ph) undergo dimerization by C-O coupling. The X-ray structure of 2-ethoxy-3,6-di-tert-butylphenoxy dimer has been determined. Radical dimers dissociate reversibly in solution to give two phenoxy radicals at 200-350 K. By using EPR spectroscopy the equilibrium concentration of the phenoxy radicals, equilibrium constants and AH and AS of dissociation have been determined. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2005.04.012
• 作为产物：
  描述：

  2-phenoxy-3,6-di-tert-butylphenoxy radical 以 甲苯 为溶剂， 生成 3,6-di-tert-butyl-4-(3,6-di-tert-butyl-2-phenoxyphenoxy)-2-phenoxycyclohexa-2,5-dienone
  参考文献：
  名称：

  The oxidation of 2-alkoxy-3,6-di-tert-butylphenols. The reversible dimerization of 2-alkoxy-3,6-di-tert-butylphenoxy radicals

  摘要：

  The oxidation of 2-alkoxy-3,6-di-tert-butylphenols has been studied. It was found that 2-RO-3,6-di-tert-butylphenoxy radicals (R = Et, Pr, Ph) undergo dimerization by C-O coupling. The X-ray structure of 2-ethoxy-3,6-di-tert-butylphenoxy dimer has been determined. Radical dimers dissociate reversibly in solution to give two phenoxy radicals at 200-350 K. By using EPR spectroscopy the equilibrium concentration of the phenoxy radicals, equilibrium constants and AH and AS of dissociation have been determined. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2005.04.012