1,6-diacetoxy-6-methylhepta-2,4-diyne | 903571-31-3

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: 1,6-diacetoxy-6-methylhepta-2,4-diyne
• 英文别名: (6-Acetyloxy-6-methylhepta-2,4-diynyl) acetate；(6-acetyloxy-6-methylhepta-2,4-diynyl) acetate
• CAS: 903571-31-3
• 化学式: C₁₂H₁₄O₄
• 分子量: 222.241
• InChiKey: MBOCFSGORMRFCW-UHFFFAOYSA-N

物化性质

• 沸点：
  320.6±27.0 °C(Predicted)
• 密度：
  1.109±0.06 g/cm3(Temp: 20 °C; Press: 760 Torr)(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.1
• 重原子数：
  16
• 可旋转键数：
  6
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  52.6
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  1,6-diacetoxy-6-methylhepta-2,4-diyne 在 dichlorotricarbonylruthenium(II) dimer 乙烯基乙醚 作用下， 以 1,2-二氯乙烷 为溶剂， 反应 48.0h， 以79%的产率得到2,5-diacetoxy-6-methylhepta-1,5-diene-3-yne
  参考文献：
  名称：

  Ruthenium-Catalyzed [1,n]-Metallotropic Shift (n = 3, 5) of Alkynyl Carbene Complex Intermediates

  摘要：

  The ruthenium-catalyzed isomerization of diynes and triynes involving propargyl carboxylate moieties affords dienynes and dienediynes, respectively. The [1,n]-metallotropic shift (n = 3, 5) (carbene walk) of in situ generated alkynyl carbene complexes has been proposed for the catalytic isomerization reaction.

  DOI：

  10.1021/ja0612955
• 作为产物：
  描述：

  1,1-二甲基丙-2-炔基乙酸酯 在 四(三苯基膦)钯 4-二甲氨基吡啶 、 copper(l) iodide 、 三乙胺 、 二异丙胺 、 对苯醌 作用下， 以 二氯甲烷 、 甲苯 为溶剂， 反应 15.0h， 生成 1,6-diacetoxy-6-methylhepta-2,4-diyne
  参考文献：
  名称：

  Ruthenium-Catalyzed [1,n]-Metallotropic Shift (n = 3, 5) of Alkynyl Carbene Complex Intermediates

  摘要：

  The ruthenium-catalyzed isomerization of diynes and triynes involving propargyl carboxylate moieties affords dienynes and dienediynes, respectively. The [1,n]-metallotropic shift (n = 3, 5) (carbene walk) of in situ generated alkynyl carbene complexes has been proposed for the catalytic isomerization reaction.

  DOI：

  10.1021/ja0612955

文献信息

• Selectivity in the Ruthenium-Catalyzed Alder Ene Reactions of Di- and Triynes
  作者：Eun Jin Cho、Daesung Lee

  DOI：10.1021/ja0719430

  日期：2007.5.1

  Ruthenium-catalyzed Alder ene reactions between diynes and triynes with terminal alkenes gave the corresponding enynes and enediynes with high regio- and site-selectivity. The selectivity profile clearly indicates that one of the alkynyl moieties of 1,3-diynes not participating in the reaction determines the regiochemistry, whereas the interplay between steric hindrance and polar substituents at the

  钌催化二炔和三炔与末端烯烃之间的阿尔德烯反应得到相应的具有高区域和位点选择性的烯炔和烯二炔。选择性曲线清楚地表明，不参与反应的 1,3-二炔的炔基部分之一决定了区域化学，而炔丙基位点上的空间位阻和极性取代基之间的相互作用决定了位点选择性。
• Ruthenium-Catalyzed [1,<i>n</i>]-Metallotropic Shift (<i>n</i> = 3, 5) of Alkynyl Carbene Complex Intermediates
  作者：Kouichi Ohe、Michinobu Fujita、Hideyuki Matsumoto、Yugo Tai、Koji Miki

  DOI：10.1021/ja0612955

  日期：2006.7.1

  The ruthenium-catalyzed isomerization of diynes and triynes involving propargyl carboxylate moieties affords dienynes and dienediynes, respectively. The [1,n]-metallotropic shift (n = 3, 5) (carbene walk) of in situ generated alkynyl carbene complexes has been proposed for the catalytic isomerization reaction.