bis(trideuteriomethyl) 2,3-dideuterio-2,3-bis(2,2-dimethylpropanoyl)butanedioate | 175913-02-7

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: bis(trideuteriomethyl) 2,3-dideuterio-2,3-bis(2,2-dimethylpropanoyl)butanedioate
• CAS: 175913-02-7
• 化学式: C₁₆H₂₆O₆
• 分子量: 322.315
• InChiKey: UNZRDDDOZMDVLV-KUJIKDRQSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.8
• 重原子数：
  22.0
• 可旋转键数：
  7.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.75
• 拓扑面积：
  86.74
• 氢给体数：
  0.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  bis(trideuteriomethyl) 2,3-dideuterio-2,3-bis(2,2-dimethylpropanoyl)butanedioate 在 盐酸羟胺 、 sodium acetate 作用下， 以 水 、 溶剂黄146 为溶剂， 反应 72.0h， 生成 bis(trideuteriomethyl) 2,5-ditert-butyl-1-hydroxypyrrole-3,4-dicarboxylate
  参考文献：
  名称：

  Preparation of Perdeuteriated 2,5-Di-tert-butyl-3,4-di(methoxycarbonyl)pyrroloxyl: a Stable Nitroxide Free Radical with Remarkably Narrow Intrinsic EPR Linewidth.

  摘要：

  The preparation and EPR spectral properties of a series of deuteriated nitroxides derived from 2,5-di-tert-butyl-3,4-dimethoxycarbonylpyrroloxyl is presented The nitroxides were deuteriated in the methyl ester moiety by means of transesterification with methanol-d(4) and in the tert-butyl groups via a multistep sequence starting from acetone-d(6). The EPR spectra were recorded after treatment of the corresponding hydroxylamines with NiOOH in benzene, and the linewidths compared with those of non-deuteriated and perdeuteriated commercial nitroxides. The fully deuteriated nitroxide 3d was found to have the narrowest linewidth so far recorded for a nitroxide, 11.3 mu T, and a nitrogen coupling constant of 0.44 mT (in benzene).

  DOI：

  10.3891/acta.chem.scand.50-0146
• 作为产物：
  描述：

  trideuteriomethyl 2,2-dideuterio-4,4-dimethyl-3-oxopentanoate 在 碘 、 sodium 作用下， 生成 bis(trideuteriomethyl) 2,3-dideuterio-2,3-bis(2,2-dimethylpropanoyl)butanedioate
  参考文献：
  名称：

  Preparation of Perdeuteriated 2,5-Di-tert-butyl-3,4-di(methoxycarbonyl)pyrroloxyl: a Stable Nitroxide Free Radical with Remarkably Narrow Intrinsic EPR Linewidth.

  摘要：

  The preparation and EPR spectral properties of a series of deuteriated nitroxides derived from 2,5-di-tert-butyl-3,4-dimethoxycarbonylpyrroloxyl is presented The nitroxides were deuteriated in the methyl ester moiety by means of transesterification with methanol-d(4) and in the tert-butyl groups via a multistep sequence starting from acetone-d(6). The EPR spectra were recorded after treatment of the corresponding hydroxylamines with NiOOH in benzene, and the linewidths compared with those of non-deuteriated and perdeuteriated commercial nitroxides. The fully deuteriated nitroxide 3d was found to have the narrowest linewidth so far recorded for a nitroxide, 11.3 mu T, and a nitrogen coupling constant of 0.44 mT (in benzene).

  DOI：

  10.3891/acta.chem.scand.50-0146