(rac-/meso)-2,2,9,9-tetramethyl-3,8-dihydroxy-3,8-diphenyldeca-4,6-diyne | 65134-11-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: (rac-/meso)-2,2,9,9-tetramethyl-3,8-dihydroxy-3,8-diphenyldeca-4,6-diyne
• 英文别名: 2,2,9,9-tetramethyl-3,8-diphenyl-deca-4,6-diyne-3,8-diol；2,2,9,9-Tetramethyl-3,8-diphenyl-deca-4,6-diin-3,8-diol；2,2,9,9-Tetramethyl-3,8-diphenyldeca-4,6-diyne-3,8-diol
• CAS: 65134-11-4
• 化学式: C₂₆H₃₀O₂
• 分子量: 374.523
• InChiKey: BXHVFAWGVYIOAV-UHFFFAOYSA-N

物化性质

• 熔点：
  215 °C
• 沸点：
  536.1±50.0 °C(Predicted)
• 密度：
  1.087±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  5.8
• 重原子数：
  28
• 可旋转键数：
  7
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  40.5
• 氢给体数：
  2
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  (rac-/meso)-2,2,9,9-tetramethyl-3,8-dihydroxy-3,8-diphenyldeca-4,6-diyne 在 苯 作用下， 生成 5,6-dibromo-2,2,9,9-tetramethyl-3,8-diphenyl-deca-3,4,6,7-tetraene
  参考文献：
  名称：

  Bohlmann; Kieslich, Chemische Berichte, 1955, vol. 88, p. 1211,1216

  摘要：

  DOI：
• 作为产物：
  描述：

  六氯-1,3-丁二烯 、 2,2,2-三甲基苯乙酮 在 正丁基锂 、 盐酸 作用下， 以 四氢呋喃 、 正己烷 、 水 为溶剂， 反应 72.0h， 以81%的产率得到(rac-/meso)-2,2,9,9-tetramethyl-3,8-dihydroxy-3,8-diphenyldeca-4,6-diyne
  参考文献：
  名称：

  Characterization of the E Isomer of Tetrasubstituted [5]Cumulene and Trapping of the Z Isomer as a Zirconocene Complex

  摘要：

  The E isomer of a [5]cumulene derivative, 2,2, 9,9-tetramethyl-3,8-diphenyldeca-3,4,5,6,7-pentaene (1), which was previously believed to be unisolable owing to very fast E/Z isomerization, was isolated and structurally characterized. The Z isomer was trapped as the transition-metal complex 5, and the molecular structure was determined. DFT calculations and an electrochemical study on 1 are also described.

  DOI：

  10.1021/om2002427

文献信息

• Bertsch,K. et al., Chemische Berichte, 1977, vol. 110, p. 3304 - 3313
  作者：Bertsch,K. et al.

  DOI：——

  日期：——
• Bohlmann; Kieslich, Chemische Berichte, 1955, vol. 88, p. 1211,1216
  作者：Bohlmann、Kieslich

  DOI：——

  日期：——
• Characterization of the <i>E</i> Isomer of Tetrasubstituted [5]Cumulene and Trapping of the <i>Z</i> Isomer as a Zirconocene Complex
  作者：Noriyuki Suzuki、Nozomu Ohara、Kosuke Nishimura、Yoshio Sakaguchi、Shinkoh Nanbu、Sohei Fukui、Hirotaka Nagao、Yoshiro Masuyama

  DOI：10.1021/om2002427

  日期：2011.7.11

  The E isomer of a [5]cumulene derivative, 2,2, 9,9-tetramethyl-3,8-diphenyldeca-3,4,5,6,7-pentaene (1), which was previously believed to be unisolable owing to very fast E/Z isomerization, was isolated and structurally characterized. The Z isomer was trapped as the transition-metal complex 5, and the molecular structure was determined. DFT calculations and an electrochemical study on 1 are also described.