| 134839-66-0

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 脂肪酰基
• CAS: 134839-66-0
• 化学式: C₁₂H₁₄O₄
• 分子量: 225.217
• InChiKey: CGVIBFZHFCVINR-BMSJAHLVSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.51
• 重原子数：
  16.0
• 可旋转键数：
  5.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  52.6
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为产物：
  描述：

  alpha-氧代-苯乙酸甲基-D3 酯 、 甲氧羰基亚甲基三苯基正膦 在 钯 氢气 作用下， 生成
  参考文献：
  名称：

  Highly specific fragmentation processes of isomeric mixed esters of phenylsuccinic acid under electron impact

  摘要：

  AbstractIsomeric mixed dialkyl phenylsuccinates, PhCH(COOR)CH2COOR′, undergo a highly specific elimination of ROH under electron impact. A deuterium‐labelling study showed that the hydrogen atom from the benzylic position 2 is abstracted in this process. These results suggest the occurrence of a ‘hidden’ hydrogen migration of the benzylic hydrogen atom to the carbonylic oxygen of the remote ester group, followed by the elimination of ROH from the adjacent ester group with the involvement of that hydrogen. Alkoxyl group migrations resulting in the formation of [PhCHOR]+ and [PhCHOR′]+ ions are less specific, although the migration of the remote R′O˙ is significantly preferred in all the pairs of isomers examined. Mechanisms are suggested for the formation of the two ions.

  DOI：

  10.1002/oms.1210260420