(E)-Undeca-1,3,10-triene | 196606-11-8

• 分子结构分类: 有机化合物 - 碳氢化合物 - 不饱和烃
• 英文名称: (E)-Undeca-1,3,10-triene
• 英文别名: (3E)-undeca-1,3,10-triene
• CAS: 196606-11-8
• 化学式: C₁₁H₁₈
• 分子量: 150.264
• InChiKey: MJGIFOIWZGPBAW-FNORWQNLSA-N

物化性质

• 沸点：
  197.5±10.0 °C(Predicted)
• 密度：
  0.774±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.7
• 重原子数：
  11
• 可旋转键数：
  7
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.45
• 拓扑面积：
  0
• 氢给体数：
  0
• 氢受体数：
  0

反应信息

• 作为反应物：
  描述：

  (E)-Undeca-1,3,10-triene 以 gas 为溶剂， 生成 trans-1,2,3,4,4a,5,6,8a-octahydronaphthalene 、 (+/-)-cis-1,2,3,4,4a,5,6,8a-octahydro-naphthalene
  参考文献：
  名称：

  Experimental Determination of the Activation Parameters and Stereoselectivities of the Intramolecular Diels−Alder Reactions of 1,3,8-Nonatriene, 1,3,9-Decatriene, and 1,3,10-Undecatriene and Transition State Modeling with the Monte Carlo-Jumping Between Wells/Molecular Dynamics Method

  摘要：

  Experimental activation parameters for the intramolecular Diels-Alder reactions of 1,3,8-nonatriene, 1,3,9-decatriene, and 1,3,10-undecatriene have been measured, and the Monte Carlo-Jumping between Wells/Stochastic Dynamics [MC(JBW)/SD] method, which gives relative free energies of activation, was tested as a means to predict stereoselectivities. The predictions are compared to experimental results, and to predictions from quantum and molecular mechanics methods.

  DOI：

  10.1021/ja9643331
• 作为产物：
  描述：

  5-己烯-1-醇 在 四(三苯基膦)钯 吡啶 、 氢氧化钾 、 lithium aluminium tetrahydride 、 二异丁基氢化铝 、 pyridinium chlorochromate 作用下， 生成 (E)-Undeca-1,3,10-triene
  参考文献：
  名称：

  Experimental Determination of the Activation Parameters and Stereoselectivities of the Intramolecular Diels−Alder Reactions of 1,3,8-Nonatriene, 1,3,9-Decatriene, and 1,3,10-Undecatriene and Transition State Modeling with the Monte Carlo-Jumping Between Wells/Molecular Dynamics Method

  摘要：

  Experimental activation parameters for the intramolecular Diels-Alder reactions of 1,3,8-nonatriene, 1,3,9-decatriene, and 1,3,10-undecatriene have been measured, and the Monte Carlo-Jumping between Wells/Stochastic Dynamics [MC(JBW)/SD] method, which gives relative free energies of activation, was tested as a means to predict stereoselectivities. The predictions are compared to experimental results, and to predictions from quantum and molecular mechanics methods.

  DOI：

  10.1021/ja9643331

文献信息

• BLOCK, E.;ASLAM, MOHAMMAD;ESWARAKRISHNAN, VENKATACHALAM;WALL, A., J. AMER. CHEM. SOC., 1983, 105, N 19, 6165-6167
  作者：BLOCK, E.、ASLAM, MOHAMMAD、ESWARAKRISHNAN, VENKATACHALAM、WALL, A.

  DOI：——

  日期：——
• Experimental Determination of the Activation Parameters and Stereoselectivities of the Intramolecular Diels−Alder Reactions of 1,3,8-Nonatriene, 1,3,9-Decatriene, and 1,3,10-Undecatriene and Transition State Modeling with the Monte Carlo-Jumping Between Wells/Molecular Dynamics Method
  作者：Matthias K. Diedrich、Frank-Gerrit Klärner、Brett R. Beno、K. N. Houk、Hanoch Senderowitz、W. Clark Still

  DOI：10.1021/ja9643331

  日期：1997.10.1

  Experimental activation parameters for the intramolecular Diels-Alder reactions of 1,3,8-nonatriene, 1,3,9-decatriene, and 1,3,10-undecatriene have been measured, and the Monte Carlo-Jumping between Wells/Stochastic Dynamics [MC(JBW)/SD] method, which gives relative free energies of activation, was tested as a means to predict stereoselectivities. The predictions are compared to experimental results, and to predictions from quantum and molecular mechanics methods.