3,6-di-tert-butyl-4-[2-(2-hydroxyethoxy)ethoxy]cyclohexa-3,5-diene-1,2-dione | 1310546-16-7

• 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-[2-(2-hydroxyethoxy)ethoxy]cyclohexa-3,5-diene-1,2-dione
• 英文别名: 3,6-di-tert-butyl-4-[2-(2-hydroxyethoxy)ethoxy]-1,2-benzoquinone
• CAS: 1310546-16-7
• 化学式: C₁₈H₂₈O₅
• 分子量: 324.417
• InChiKey: XMXNVURLRAQZMT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.44
• 重原子数：
  23.0
• 可旋转键数：
  6.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  72.83
• 氢给体数：
  1.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  3,6-di-tert-butyl-4-[2-(2-hydroxyethoxy)ethoxy]cyclohexa-3,5-diene-1,2-dione 在 水 、 potassium hydroxide 作用下， 以 乙腈 为溶剂， 反应 1.0h， 生成 2',4,5',7-tetra-tert-butyl-3'-hydroxy-3a,7a-dihydrospiro(benzo-1,3-dioxol-2,1'-cyclohexa[2,5]diene)-4'-one
  参考文献：
  名称：

  Alkoxylation of 3,6-di-tert-butyl-1,2-benzoquinone. New bis-1,2-benzoquinones

  摘要：

  Alkoxylation of 3,6-di-tert-butyl-1,2-benzoquinone with a number of diols, including propane-1,3-diol, butane-1,4-diol, di-, and triethylene glycols, and cyclohexane-1,4-diyldimethanol, was studied. Nine new 4-alkoxy-3,6-di-tert-butyl-1,2-benzoquinones were synthesized, four of which were bis-1,2-benzoquinones with different tethers (6-13 atoms) between the quinone fragments. Depending on the length of the chain between the hydroxy groups in glycols, bicyclic 4,5-disubstituted 3,6-di-tert-butyl-1,2-benzoquinones were formed or their stepwise alkoxylation occurred. The newly synthesized o-benzoquinone derivatives can be reduced with alkali metals to give radical anions and converted into semiquinone chelates with manganese carbonyl.

  DOI：

  10.1134/s1070428011040038