2,2-Dimethyl-5-(2,2,2-trideuterio-1-hydroxyethylidene)-1,3-dioxane-4,6-dione | 173393-97-0

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 2,2-Dimethyl-5-(2,2,2-trideuterio-1-hydroxyethylidene)-1,3-dioxane-4,6-dione
• CAS: 173393-97-0
• 化学式: C₈H₁₀O₅
• 分子量: 189.141
• InChiKey: WIIDJHLROTYVRD-FIBGUPNXSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.65
• 重原子数：
  13.0
• 可旋转键数：
  1.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.5
• 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：

  2,2-Dimethyl-5-(2,2,2-trideuterio-1-hydroxyethylidene)-1,3-dioxane-4,6-dione 生成
  参考文献：
  名称：

  Photochemistry of Deuterated Acetylketenes:  Matrix Isolation Infrared Spectroscopic and ab Initio Studies

  摘要：

  The partially deuterated s-Z and s-E conformers of acetylketene (1 and 2) were generated by flash vacuum pyrolysis of two different deuterated precursors, 3 and 4. The conformer mixture was characterized by low-temperature FTIR spectroscopy in Ar, N-2, and Xe matrices. The observed frequencies and intensities are in excellent agreement with ab initio calculations at the MP2/6-31G* and B-LYP/6-31G* levels. Irradiation of Ar matrices in the UV (313 nm) caused the appearance of new sets of absorptions, which disappeared upon annealing of the matrices to 35 K. Difference spectra revealed no new absorptions due to OD bands arising from photoisomers 7-10, thereby rigorously proving that no C-D/O-D tautomerism takes place and that the new absorptions observed are due to exceptionally prominent photochemically populated matrix sites.

  DOI：

  10.1021/jp9529026
• 作为产物：
  描述：

  丙二酸环(亚)异丙酯 在 重水 作用下， 以 丙酮 为溶剂， 生成 2,2-Dimethyl-5-(2,2,2-trideuterio-1-hydroxyethylidene)-1,3-dioxane-4,6-dione
  参考文献：
  名称：

  Photochemistry of Deuterated Acetylketenes:  Matrix Isolation Infrared Spectroscopic and ab Initio Studies

  摘要：

  The partially deuterated s-Z and s-E conformers of acetylketene (1 and 2) were generated by flash vacuum pyrolysis of two different deuterated precursors, 3 and 4. The conformer mixture was characterized by low-temperature FTIR spectroscopy in Ar, N-2, and Xe matrices. The observed frequencies and intensities are in excellent agreement with ab initio calculations at the MP2/6-31G* and B-LYP/6-31G* levels. Irradiation of Ar matrices in the UV (313 nm) caused the appearance of new sets of absorptions, which disappeared upon annealing of the matrices to 35 K. Difference spectra revealed no new absorptions due to OD bands arising from photoisomers 7-10, thereby rigorously proving that no C-D/O-D tautomerism takes place and that the new absorptions observed are due to exceptionally prominent photochemically populated matrix sites.

  DOI：

  10.1021/jp9529026