2-¹³C-4-diethylamino-2-butanone methiodide

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 2-¹³C-4-diethylamino-2-butanone methiodide
• 英文别名: diethyl-methyl-(3-oxo(313C)butyl)azanium;iodide
• 化学式: C₉H₂₀NO*I
• 分子量: 286.157
• InChiKey: CIMRTEJQFWNSRH-DLBIPZKSSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  -1.54
• 重原子数：
  12
• 可旋转键数：
  5
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.89
• 拓扑面积：
  17.1
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  联苯乙醛 、 2-¹³C-4-diethylamino-2-butanone methiodide 在 sodium methylate 作用下， 以 甲醇 、 苯 为溶剂， 以60%的产率得到1-¹³C-4,4-diphenylcyclohex-2-enone
  参考文献：
  名称：

  4,4-Diphenylcyclohexa-2,5-dienylidene:  Rearrangement via an Isobenzene Pathway

  摘要：

  Pyrolytic decompostition of the Li salt of the tosylhydrazone of 4,4-diphenyl-2,5-cyclohexadienone produces a mixture of products which includes biphenyl, p-terphenyl, the azine of 4,4-diphenyl-2,5-cyclohexadienone, and o-terphenyl. C-13 labeling studies and computational results (semiempirical AM1 and density functional B3LYP/6-31G* molecular orbital calculations) elucidate the mechanistic pathway for the formation of o-terphenyl. A single mechanism is involved which proceeds through formation of an isobenzene species followed by subsequent phenyl and hydrogen migrations.

  DOI：

  10.1021/jo982400z
• 作为产物：
  描述：

  4-(diethylamino)-<2-13C>-2-butanone 、 碘甲烷 反应 4.0h， 生成 2-¹³C-4-diethylamino-2-butanone methiodide
  参考文献：
  名称：

  4,4-Diphenylcyclohexa-2,5-dienylidene:  Rearrangement via an Isobenzene Pathway

  摘要：

  Pyrolytic decompostition of the Li salt of the tosylhydrazone of 4,4-diphenyl-2,5-cyclohexadienone produces a mixture of products which includes biphenyl, p-terphenyl, the azine of 4,4-diphenyl-2,5-cyclohexadienone, and o-terphenyl. C-13 labeling studies and computational results (semiempirical AM1 and density functional B3LYP/6-31G* molecular orbital calculations) elucidate the mechanistic pathway for the formation of o-terphenyl. A single mechanism is involved which proceeds through formation of an isobenzene species followed by subsequent phenyl and hydrogen migrations.

  DOI：

  10.1021/jo982400z

文献信息

• 4,4-Diphenylcyclohexa-2,5-dienylidene:  Rearrangement via an Isobenzene Pathway
  作者：Peter K. Freeman、James K. Pugh

  DOI：10.1021/jo982400z

  日期：1999.5.1

  Pyrolytic decompostition of the Li salt of the tosylhydrazone of 4,4-diphenyl-2,5-cyclohexadienone produces a mixture of products which includes biphenyl, p-terphenyl, the azine of 4,4-diphenyl-2,5-cyclohexadienone, and o-terphenyl. C-13 labeling studies and computational results (semiempirical AM1 and density functional B3LYP/6-31G* molecular orbital calculations) elucidate the mechanistic pathway for the formation of o-terphenyl. A single mechanism is involved which proceeds through formation of an isobenzene species followed by subsequent phenyl and hydrogen migrations.