3-tert-Butyl-1,4-pentadiene | 49826-91-7

• 分子结构分类: 有机化合物 - 碳氢化合物 - 不饱和烃
• 英文名称: 3-tert-Butyl-1,4-pentadiene
• 英文别名: 3-tert-butyl-penta-1,4-diene；3-t-Butyl-1,4-pentadien；3-Tert-butylpenta-1,4-diene
• CAS: 49826-91-7
• 化学式: C₉H₁₆
• 分子量: 124.226
• InChiKey: FDNYEGORPSLBDI-UHFFFAOYSA-N

物化性质

• 沸点：
  126.0±10.0 °C(Predicted)
• 密度：
  0.740±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.7
• 重原子数：
  9
• 可旋转键数：
  3
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.56
• 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：

  3-tert-Butyl-1,4-pentadiene 生成 E,E-pentadienyl radical
  参考文献：
  名称：

  Roth, Wolfgang R.; Staemmler, Volker; Neumann, Martin, Liebigs Annalen, 1995, # 6, p. 1061 - 1118

  摘要：

  DOI：
• 作为产物：
  描述：

  1-溴-3-(2-溴乙基)-4,4-二甲基戊烷 在 六甲基磷酰三胺 作用下， 生成 3-tert-Butyl-1,4-pentadiene
  参考文献：
  名称：

  Studies of the formation and stability of pentadienyl and 3-substituted pentadienyl radicals

  摘要：

  Pentadienyl radicals and their 3-methyl and 3-hydroxy derivatives were generated from the corresponding 1,4-pentadienes. The rates of hydrogen abstraction were studied by laser flash photolysis, and the bisallylic C-H bond dissociation energies were determined by photoacoustic calorimetry. Pentadienyl radicals were also generated by monoenergetic electron bombardment of 3-tert-butyl-1,4-pentadiene, and the radical's enthalpy of formation was deduced from the appearance energy of the tert-butyl cation. Evaluation of all recent data leads to recommended values of DELTA-H(f)-degrees (pentadienyl) = 49.8 +/- 1.0 kcal mol-1 and DH-degrees ((CH2 = CH)2CH) = 76.6 +/- 1.0 kcal mol-1. The EPR spectra of 3-methylpentadienyl and several other radicals were also examined. The effect of substituents on the stabilization energy of pentadienyl radicals was assessed, and pentadienyl radicals were compared with other delocalized polyenyl radicals.

  DOI：

  10.1021/jo00019a012

文献信息

• Chemistry of Dienyl Anions. I. Crystalline Dienyl Anions by Direct Reaction of Conjugated and Non-conjugated Dienes with Alkali Metals in the Presence of Et₃N
  作者：Hajime Yasuda、Yasuo Ohnuma、Michihide Yamauchi、Hisaya Tani、Akira Nakamura

  DOI：10.1246/bcsj.52.2036

  日期：1979.7

  Series of acyclic and cyclic dienyl anions were prepared from both conjugated and non-conjugated dienes by direct metalation with alkali metals (Li, Na, K, Rb, and Cs) in tetrahydrofuran in the pre...

  通过与碱金属（Li、Na、K、Rb 和 Cs）在四氢呋喃中直接金属化，从共轭和非共轭二烯制备了一系列无环和环状二烯阴离子。
• Crystalline pentadienyl and cyclooctadienyl potassium. st]Preparation by direct metallation with metallic potassium
  作者：Hajime Yasuda、Toshihito Narita、Hisaya Tani

  DOI：10.1016/s0040-4039(01)96172-6

  日期：1973.1