2,4-dimethylbenzyl 3,5,5-trimethylhexanoate | 1281969-69-4

• 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: 2,4-dimethylbenzyl 3,5,5-trimethylhexanoate
• 英文别名: (2,4-Dimethylphenyl)methyl 3,5,5-trimethylhexanoate；(2,4-dimethylphenyl)methyl 3,5,5-trimethylhexanoate
• CAS: 1281969-69-4
• 化学式: C₁₈H₂₈O₂
• 分子量: 276.419
• InChiKey: UGSCKLNWPJNJPK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.3
• 重原子数：
  20
• 可旋转键数：
  7
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.61
• 拓扑面积：
  26.3
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  3,5,5-三甲基己醛 、 2,4-二甲基苯甲醛 在 bis(1,5-cyclooctadiene)nickel (0) 、 1,3-双(2,6-二异丙苯基)咪唑啉酮-2-亚基 作用下， 以 甲苯 为溶剂， 反应 4.0h， 以66%的产率得到2,4-dimethylbenzyl 3,5,5-trimethylhexanoate
  参考文献：
  名称：

  Nickel-Catalyzed Selective Conversion of Two Different Aldehydes to Cross-Coupled Esters

  摘要：

  In the presence of a Ni(0)/NHC catalyst, an equimolar mixture of aliphatic and aryl aldehydes can be employed to selectively yield a single cross-coupled ester. This reaction can be applied to a variety of aliphatic (1 degrees, 2 degrees, cyc-2 degrees, and 3 degrees) and aryl aldehyde combinations. The reaction represents 100% atom efficiency and generates no waste. Mechanistic studies have revealed that the striking feature of the reaction is the simultaneous coordination of two aldehydes to Ni(0).

  DOI：

  10.1021/ja109908x

文献信息

• Nickel-Catalyzed Selective Conversion of Two Different Aldehydes to Cross-Coupled Esters
  作者：Yoichi Hoshimoto、Masato Ohashi、Sensuke Ogoshi

  DOI：10.1021/ja109908x

  日期：2011.4.6

  In the presence of a Ni(0)/NHC catalyst, an equimolar mixture of aliphatic and aryl aldehydes can be employed to selectively yield a single cross-coupled ester. This reaction can be applied to a variety of aliphatic (1 degrees, 2 degrees, cyc-2 degrees, and 3 degrees) and aryl aldehyde combinations. The reaction represents 100% atom efficiency and generates no waste. Mechanistic studies have revealed that the striking feature of the reaction is the simultaneous coordination of two aldehydes to Ni(0).