2-deuterio-acetoacetic acid ethyl ester | 132723-17-2

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 酮酸及其衍生物
• 英文名称: 2-deuterio-acetoacetic acid ethyl ester
• 英文别名: 2-Deuterio-acetessigsaeure-aethylester；Ethyl 2-deuterio-3-oxobutanoate
• CAS: 132723-17-2
• 化学式: C₆H₁₀O₃
• 分子量: 131.136
• InChiKey: XYIBRDXRRQCHLP-QYKNYGDISA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.2
• 重原子数：
  9
• 可旋转键数：
  4
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  43.4
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  2-deuterio-acetoacetic acid ethyl ester 250.0 ℃ 、0.11 Pa 条件下， 生成
  参考文献：
  名称：

  Direct observation of .alpha.-oxo ketenes formed from 1,3-dioxin-4-ones and the enols of .beta.-keto esters

  摘要：

  The enol forms of beta-keto esters thermolyze to alcohols and alpha-oxo ketenes, which are characterized by low-temperature IR spectroscopy and on warming regenerate the beta-hydroxy-alpha,beta-unsaturated esters. The matrix isolated s-Z and s-E forms of alpha-oxo ketenes are characterized and photochemically converted into other conformers or sites. Matrix photolysis of 2,2,6-trimethyl-1,3-dioxin-4-one gives the s-Z acetylketene initially. Alpha-Oxo ketenes polymerize in the cold and dimerize only at elevated temperatures.

  DOI：

  10.1021/jo00007a008

文献信息

• FREIERMUTH, BEAT;WENTRUP, CURT, J. ORG. CHEM., 56,(1991) N, C. 2286-2289
  作者：FREIERMUTH, BEAT、WENTRUP, CURT

  DOI：——

  日期：——
• Direct observation of .alpha.-oxo ketenes formed from 1,3-dioxin-4-ones and the enols of .beta.-keto esters
  作者：Beat Freiermuth、Curt Wentrup

  DOI：10.1021/jo00007a008

  日期：1991.3

  The enol forms of beta-keto esters thermolyze to alcohols and alpha-oxo ketenes, which are characterized by low-temperature IR spectroscopy and on warming regenerate the beta-hydroxy-alpha,beta-unsaturated esters. The matrix isolated s-Z and s-E forms of alpha-oxo ketenes are characterized and photochemically converted into other conformers or sites. Matrix photolysis of 2,2,6-trimethyl-1,3-dioxin-4-one gives the s-Z acetylketene initially. Alpha-Oxo ketenes polymerize in the cold and dimerize only at elevated temperatures.