cis,trans-1,3,5,7-octatetraene | 1871-51-8

• 分子结构分类: 有机化合物 - 碳氢化合物 - 不饱和烃
• 英文名称: cis,trans-1,3,5,7-octatetraene
• 英文别名: cis-Octatetraene；(3Z,5E)-octa-1,3,5,7-tetraene
• CAS: 1871-51-8
• 化学式: C₈H₁₀
• 分子量: 106.167
• InChiKey: VXQUABLSXKFKLO-CGXWXWIYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 重原子数：
  8
• 可旋转键数：
  3
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.0
• 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：

  cis,trans-1,3,5,7-octatetraene 生成 5-Vinyl-cyclohexa-1,3-dien
  参考文献：
  名称：

  SPANGLER, C. W.;LITTLE, D. A., J. CHEM. SOC. PERKIN TRANS. PART 1, 1982, N 10, 2379-2385

  摘要：

  DOI：
• 作为产物：
  描述：

  (E)-octa-1,5,7-trien-4-ol 在 N,N-二甲基苄胺 、 sodium hydroxide 、 三溴化磷 作用下， 以 乙醚 为溶剂， 反应 1.0h， 生成 cis,trans-1,3,5,7-octatetraene
  参考文献：
  名称：

  Spangler, Charles W.; Little, David A., Journal of the Chemical Society. Perkin transactions I, 1982, # 10, p. 2379 - 2386

  摘要：

  DOI：

文献信息

• Effects of Electrostatic Fields and Potentials on the Electronic Energies of Conjugated Organic Molecules
  作者：Bryan E. Kohler、Jörg C. Woehl

  DOI：10.1021/jp9839551

  日期：1999.4.1

  Spectroscopic experiments that study the effect of an externally applied electric field on transition energies provide a wealth of information if carried out under high-resolution conditions. We present experimental data for octatetraene incorporated into two alkane hosts, n-hexane and n-heptane, where persistent holes burned into the lowest lying electronic singlet transition serve as precise transition frequency markers. To access the information contained in these data, we use molecular mechanics simulations to arrive at microscopic models for the guest-host geometries and calculate the internal and polarization potentials of the structures. A general model describing how molecular electronic energy levels are affected by an arbitrary distribution of electrostatic fields and potentials over the size of a probe molecule is presented and applied to a simple pi-electron model that accurately reproduces the electronic energies of linear polyenes. On this basis, the hole profiles are calculated and compared to the experimental results, leading to a microscopic picture of the guest-host structures and molecular electrostatic fields.
• Spangler, Charles W.; Little, David A., Journal of the Chemical Society. Perkin transactions I, 1982, # 10, p. 2379 - 2386
  作者：Spangler, Charles W.、Little, David A.

  DOI：——

  日期：——
• SPANGLER, C. W.;LITTLE, D. A., J. CHEM. SOC. PERKIN TRANS. PART 1, 1982, N 10, 2379-2385
  作者：SPANGLER, C. W.、LITTLE, D. A.

  DOI：——

  日期：——