2-methyl-1-(2-methoxy-4,5,6-trimethylphenyl)-1-propanone | 82490-56-0

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 2-methyl-1-(2-methoxy-4,5,6-trimethylphenyl)-1-propanone
• CAS: 82490-56-0
• 化学式: C₁₄H₂₀O₂
• 分子量: 220.312
• InChiKey: PYAIIFRCGAFSQF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.46
• 重原子数：
  16.0
• 可旋转键数：
  3.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  26.3
• 氢给体数：
  0.0
• 氢受体数：
  2.0

反应信息

• 作为反应物：
  描述：

  2-methyl-1-(2-methoxy-4,5,6-trimethylphenyl)-1-propanone 在 溴 作用下， 以 氯仿 为溶剂， 反应 15.0h， 生成 2-bromo-2-methyl-1-(3-bromo-2-methoxy-4,5,6-trimethyl phenyl)-1-propanone
  参考文献：
  名称：

  Application of NMR spectroscopy of chiral association complexes. 12—rate determination of an intramolecular motion in a free molecule by means of dynamic NMR measurements in the presence of an auxiliary compound

  摘要：

  AbstractThe rate constants of intramolecular processes can sometimes be measured only in the presence of optically active auxiliary compounds. The problem of obtaining the rate for the free molecule was solved by linear extrapolation of rate constant from the complexed to the uncomplexed molecule (LERCUM). This method is developed theoretically and checked experimentally. 2‐Bromo‐2‐methyl‐1‐(3‐bromo‐2‐methoxy‐4,5,6‐trimethylphenyl)‐1‐propanone has the advantage that rotation about its carhonyl‐to‐aryl bond can be measured both in the presence of (+)−2,2,2‐trifluoro‐1‐phenylethanol as well as in the absence of an auxiliary compound. The novel method of extrapolation is confirmed by the agreement between both results.

  DOI：

  10.1002/mrc.1270190103
• 作为产物：
  描述：

  3,4,5-三甲基苯酚 在 三氯化铝 、 乙醇 、 sodium 作用下， 反应 0.5h， 生成 2-methyl-1-(2-methoxy-4,5,6-trimethylphenyl)-1-propanone
  参考文献：
  名称：

  Application of NMR spectroscopy of chiral association complexes. 12—rate determination of an intramolecular motion in a free molecule by means of dynamic NMR measurements in the presence of an auxiliary compound

  摘要：

  AbstractThe rate constants of intramolecular processes can sometimes be measured only in the presence of optically active auxiliary compounds. The problem of obtaining the rate for the free molecule was solved by linear extrapolation of rate constant from the complexed to the uncomplexed molecule (LERCUM). This method is developed theoretically and checked experimentally. 2‐Bromo‐2‐methyl‐1‐(3‐bromo‐2‐methoxy‐4,5,6‐trimethylphenyl)‐1‐propanone has the advantage that rotation about its carhonyl‐to‐aryl bond can be measured both in the presence of (+)−2,2,2‐trifluoro‐1‐phenylethanol as well as in the absence of an auxiliary compound. The novel method of extrapolation is confirmed by the agreement between both results.

  DOI：

  10.1002/mrc.1270190103