methyl 5-ethyl-5-methoxyheptanoate | 117771-43-4

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 脂肪酰基
• 英文名称: methyl 5-ethyl-5-methoxyheptanoate
• CAS: 117771-43-4
• 化学式: C₁₁H₂₂O₃
• 分子量: 202.294
• InChiKey: WTCBBBFVBRIGOJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.53
• 重原子数：
  14.0
• 可旋转键数：
  7.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.91
• 拓扑面积：
  35.53
• 氢给体数：
  0.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  methyl 5-ethyl-5-methoxyheptanoate 在 氘代甲醇-d 、 sodium hydride 作用下， 以 重水 、 丙酮 为溶剂， 反应 4.0h， 生成
  参考文献：
  名称：

  Bifunctional even-electron ions. IV. Fragmentation behaviour of aliphatic methoxonium ions containing an additional carbomethoxy group

  摘要：

  AbstractAs for the corresponding hydroxonium ions, the methoxonium ions \documentclass{article}\pagestyle{empty}\begin{document}${\rm R} \!-\! \mathop {\rm C}\limits^ + ({\rm OCH}_2)\! -\! ({\rm CH}_2)_n \! - \! {\rm COOCH}_3 $\end{document} (n = 0−5), b, show as the main reactions those triggered by functional group interaction, but the overall decomposition rate is not much influenced. Loss of CH3OH is the general primary fragmentation, originating preferentially from the COOCH3 group. The lowest homologue (b0) shows loss of C3H4O as the main primary reaction, while b1 shows loss of CH2CO besides CH3OH loss. The subsequent fragmentations exhibit strong chain‐length dependence. Methoxy anion migration is observed as a general reaction mode of fragment ions which still contain the COOCH3 group. The fragmentation behaviour of a and b and of the corresponding methoxy‐substituted bifunctional ions has been compared, and general conclusions have been drawn.

  DOI：

  10.1002/oms.1210230203
• 作为产物：
  描述：

  甲醇 、 methyl 5-ethyl-5-hydroxyheptanoate 在 氢气 作用下， 反应 4.0h， 生成 methyl 5-ethyl-5-methoxyheptanoate
  参考文献：
  名称：

  Bifunctional even-electron ions. IV. Fragmentation behaviour of aliphatic methoxonium ions containing an additional carbomethoxy group

  摘要：

  AbstractAs for the corresponding hydroxonium ions, the methoxonium ions \documentclass{article}\pagestyle{empty}\begin{document}${\rm R} \!-\! \mathop {\rm C}\limits^ + ({\rm OCH}_2)\! -\! ({\rm CH}_2)_n \! - \! {\rm COOCH}_3 $\end{document} (n = 0−5), b, show as the main reactions those triggered by functional group interaction, but the overall decomposition rate is not much influenced. Loss of CH3OH is the general primary fragmentation, originating preferentially from the COOCH3 group. The lowest homologue (b0) shows loss of C3H4O as the main primary reaction, while b1 shows loss of CH2CO besides CH3OH loss. The subsequent fragmentations exhibit strong chain‐length dependence. Methoxy anion migration is observed as a general reaction mode of fragment ions which still contain the COOCH3 group. The fragmentation behaviour of a and b and of the corresponding methoxy‐substituted bifunctional ions has been compared, and general conclusions have been drawn.

  DOI：

  10.1002/oms.1210230203