methyl-d3 6-oxohexanoate | 117750-01-3

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: methyl-d3 6-oxohexanoate
• CAS: 117750-01-3
• 化学式: C₇H₁₂O₃
• 分子量: 147.147
• InChiKey: FDNFXHCDOASWAY-FIBGUPNXSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.92
• 重原子数：
  10.0
• 可旋转键数：
  6.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.71
• 拓扑面积：
  43.37
• 氢给体数：
  0.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  methyl-d3 6-oxohexanoate 在 三甲基氯硅烷 、 锌 作用下， 以 乙醚 、 苯 为溶剂， 反应 3.0h， 生成 ο-methyl-d3-α-methyl 3-trimethylsilyloxyoctanedioate
  参考文献：
  名称：

  A mass spectrometric study of dimethyl ester trimethylsilyl ether derivatives of some 3-hydroxydicarboxylic acids

  摘要：

  AbstractThe fragmentation pathways for the dimethyl ester trimethylsilyl ether derivatives of some 3‐hydroxydicarboxylic acids have been found by using B/E 2nd B2/E linked scans and isotope substitution techniques. Most of the fragments are due to ionization at silicon, which induces a fragmentation pattern that intimately reflects the structure of the compounds.

  DOI：

  10.1002/oms.1210220708
• 作为产物：
  描述：

  氘代甲醇 、 环己烯 生成 methyl-d3 6-oxohexanoate
  参考文献：
  名称：

  A mass spectrometric study of dimethyl ester trimethylsilyl ether derivatives of some 3-hydroxydicarboxylic acids

  摘要：

  AbstractThe fragmentation pathways for the dimethyl ester trimethylsilyl ether derivatives of some 3‐hydroxydicarboxylic acids have been found by using B/E 2nd B2/E linked scans and isotope substitution techniques. Most of the fragments are due to ionization at silicon, which induces a fragmentation pattern that intimately reflects the structure of the compounds.

  DOI：

  10.1002/oms.1210220708

文献信息

• A mass spectrometric study of dimethyl ester trimethylsilyl ether derivatives of some 3-hydroxydicarboxylic acids
  作者：John S. Svendsen、Leiv K. Sydnes、Jon E. Whist

  DOI：10.1002/oms.1210220708

  日期：1987.7

  AbstractThe fragmentation pathways for the dimethyl ester trimethylsilyl ether derivatives of some 3‐hydroxydicarboxylic acids have been found by using B/E 2nd B2/E linked scans and isotope substitution techniques. Most of the fragments are due to ionization at silicon, which induces a fragmentation pattern that intimately reflects the structure of the compounds.