4-(4-methoxy-3,5-dimethylphenyl)-4-oxobutyric acid methyl ester | 948995-56-0

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 4-(4-methoxy-3,5-dimethylphenyl)-4-oxobutyric acid methyl ester
• 英文别名: Methyl 4-(4-methoxy-3,5-dimethylphenyl)-4-oxobutanoate
• CAS: 948995-56-0
• 化学式: C₁₄H₁₈O₄
• 分子量: 250.295
• InChiKey: YYVRFGCYJOEWMJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  18
• 可旋转键数：
  6
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  52.6
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  4-(4-methoxy-3,5-dimethylphenyl)-4-oxobutyric acid methyl ester 在 三溴化硼 作用下， 以 二氯甲烷 为溶剂， 反应 12.0h， 以65%的产率得到4-(4-hydroxy-3,5-dimethylphenyl)-4-oxobutyric acid methyl ester
  参考文献：
  名称：

  Photocleavable Molecule for Laser Desorption Ionization Mass Spectrometry

  摘要：

  A new photocleavable molecule for laser desorption ionization mass spectrometry (LDI-MS) was designed and synthesized. The molecule exhibited high sensitivity for negative mode MS detection with good chemical stability. The molecule was successfully applied to molecular tag for (LDI-MS). Kinetic measurement of the amidation reaction and monitoring of aminolysis of acetylated sugars were demonstrated with the molecular tag.

  DOI：

  10.1021/jo070621b
• 作为产物：
  描述：

  2,6-二甲基大茴香醚 在 三氯化铝 、 potassium carbonate 作用下， 以 1,2-二氯乙烷 、 N,N-二甲基甲酰胺 为溶剂， 反应 15.0h， 生成 4-(4-methoxy-3,5-dimethylphenyl)-4-oxobutyric acid methyl ester
  参考文献：
  名称：

  Photocleavable Molecule for Laser Desorption Ionization Mass Spectrometry

  摘要：

  A new photocleavable molecule for laser desorption ionization mass spectrometry (LDI-MS) was designed and synthesized. The molecule exhibited high sensitivity for negative mode MS detection with good chemical stability. The molecule was successfully applied to molecular tag for (LDI-MS). Kinetic measurement of the amidation reaction and monitoring of aminolysis of acetylated sugars were demonstrated with the molecular tag.

  DOI：

  10.1021/jo070621b

文献信息

• Photocleavable Molecule for Laser Desorption Ionization Mass Spectrometry
  作者：Toshihide Maki、Koji Ishida

  DOI：10.1021/jo070621b

  日期：2007.8.1

  A new photocleavable molecule for laser desorption ionization mass spectrometry (LDI-MS) was designed and synthesized. The molecule exhibited high sensitivity for negative mode MS detection with good chemical stability. The molecule was successfully applied to molecular tag for (LDI-MS). Kinetic measurement of the amidation reaction and monitoring of aminolysis of acetylated sugars were demonstrated with the molecular tag.