3,6-di-tert-butyl-4-(3,6-di-tert-butyl-2-ethoxyphenoxy)-2-ethoxycyclohexa-2,5-dienone | 852574-85-7

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 异戊烯醇脂质
• 英文名称: 3,6-di-tert-butyl-4-(3,6-di-tert-butyl-2-ethoxyphenoxy)-2-ethoxycyclohexa-2,5-dienone
• 英文别名: 2-ethoxy-3,6-di-tert-butylphenyl 4-oxo-3-ethoxy-2,5-ditert-butyl-2,5-cyclohexadienyl ether；3,6-Di-tert-butyl-4-(3,6-di-tert-butyl-2-ethoxyphenoxy)-2-ethoxycyclohexa-2,5-di-enone；3,6-ditert-butyl-4-(3,6-ditert-butyl-2-ethoxyphenoxy)-2-ethoxycyclohexa-2,5-dien-1-one
• CAS: 852574-85-7
• 化学式: C₃₂H₅₀O₄
• 分子量: 498.747
• InChiKey: IBBVMZHZTNEMTL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  9.5
• 重原子数：
  36
• 可旋转键数：
  10
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.66
• 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-ethoxyphenoxy)-2-ethoxycyclohexa-2,5-dienone 以 甲苯 为溶剂， 生成 2-ethoxy-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-ethoxy-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-ethoxyphenoxy)-2-ethoxycyclohexa-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

文献信息

• Ytterbium and Europium Complexes of Redox-Active Ligands: Searching for Redox Isomerism
  作者：Igor L. Fedushkin、Dmitriy S. Yambulatov、Alexandra A. Skatova、Evgeny V. Baranov、Serhiy Demeshko、Artem S. Bogomyakov、Victor I. Ovcharenko、Ekaterina M. Zueva

  DOI：10.1021/acs.inorgchem.7b01344

  日期：2017.8.21

  6-tBu2-2-OEt) (12). The molecular structures of complexes 9–12 have been established by the single crystal X-ray analysis. The magnetic behavior of newly prepared compounds has been investigated by the SQUID technique in the range 2–310 K. The isotropic exchange model has been adopted to describe quantitatively the magnetic properties of the exchange-coupled europium(II) complexes (11 and 12). The best-fit

  （dpp-Bian）Eu II（dme）2（3）（dpp-Bian是1,2-双[（2,6-二异丙基苯基）亚氨基] ac的二价阴离子; dme是1,2-二甲氧基乙烷）甲苯中的2,2'-联吡啶（bipy）继续用中性的bipy配体替换配位溶剂分子，得到II（II）络合物（dpp-Bian）Eu II（bipy）2（9）。相反，相关的complex配合物（dpp-Bian）Yb II（dme）2（4）与dme中的bipy的反应随着电子从金属转移到bipy而产生（dpp-Bian）Yb III（bipy）（联吡啶-＆CenterDot;）（10）–含有中性和自由基-阴离子双联配体的tter（III）衍生物。值得注意的是，在两种情况下，双阴离子dpp-Bian配体均保持其还原态。当配合物3与N，N′-双[2，4，6-三甲基苯基] -1，4-重氮-1，3-丁二烯（mes-dad）反应时，发生以配体为中心