2,2-Dimethylhex-5-ynenitrile | 1192888-34-8

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: 2,2-Dimethylhex-5-ynenitrile
• 英文别名: 2,2-dimethylhex-5-ynenitrile
• CAS: 1192888-34-8
• 化学式: C₈H₁₁N
• 分子量: 121.182
• InChiKey: YJRKEEIEBWKHKA-UHFFFAOYSA-N

物化性质

• 沸点：
  181.1±13.0 °C(Predicted)
• 密度：
  0.879±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.8
• 重原子数：
  9
• 可旋转键数：
  2
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.62
• 拓扑面积：
  23.8
• 氢给体数：
  0
• 氢受体数：
  1

反应信息

• 作为反应物：
  描述：

  2,2-Dimethylhex-5-ynenitrile 、 6-溴-己-5-炔-1-醇 在 盐酸羟胺 、 正丁胺 、 copper(l) chloride 作用下， 以 二氯甲烷 、 水 为溶剂， 反应 1.5h， 以93%的产率得到12-hydroxy-2,2-dimethyldodeca-5,7-diynenitrile
  参考文献：
  名称：

  Structure and Reactivity of Alkyne-Chelated Ruthenium Alkylidene Complexes

  摘要：

  The isolation and structural characterization of alkyne-bound Ru alkylidene complexes has been elusive. However, a sequential enyne ring-closing metathesis of a diyne moiety and metallotropic [1,3]-shift followed by a second enyne ring-closing metathesis allowed the formation of a highly stable alkyne-chelated ruthenium complex. The full characterization of this complex was realized by NMR spectroscopy and X-ray crystallography.

  DOI：

  10.1021/ja907155r
• 作为产物：
  描述：

  异丁腈 、 4-碘-1-丁炔 在 lithium diisopropyl amide 作用下， 以 四氢呋喃 为溶剂， 以79%的产率得到2,2-Dimethylhex-5-ynenitrile
  参考文献：
  名称：

  Structure and Reactivity of Alkyne-Chelated Ruthenium Alkylidene Complexes

  摘要：

  The isolation and structural characterization of alkyne-bound Ru alkylidene complexes has been elusive. However, a sequential enyne ring-closing metathesis of a diyne moiety and metallotropic [1,3]-shift followed by a second enyne ring-closing metathesis allowed the formation of a highly stable alkyne-chelated ruthenium complex. The full characterization of this complex was realized by NMR spectroscopy and X-ray crystallography.

  DOI：

  10.1021/ja907155r

文献信息

• Structure and Reactivity of Alkyne-Chelated Ruthenium Alkylidene Complexes
  作者：Kung-Pern Wang、Sang Young Yun、Daesung Lee、Donald J. Wink

  DOI：10.1021/ja907155r

  日期：2009.10.28

  The isolation and structural characterization of alkyne-bound Ru alkylidene complexes has been elusive. However, a sequential enyne ring-closing metathesis of a diyne moiety and metallotropic [1,3]-shift followed by a second enyne ring-closing metathesis allowed the formation of a highly stable alkyne-chelated ruthenium complex. The full characterization of this complex was realized by NMR spectroscopy and X-ray crystallography.