2-[(3,5-dimethyl-2-prop-2-enyloxyphenyl)methoxy]-3,5-dimethylbenzaldehyde | 1222435-74-6

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: 2-[(3,5-dimethyl-2-prop-2-enyloxyphenyl)methoxy]-3,5-dimethylbenzaldehyde
• CAS: 1222435-74-6
• 化学式: C₂₁H₂₄O₃
• 分子量: 324.42
• InChiKey: NHFWLYGLQFRBCK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.88
• 重原子数：
  24.0
• 可旋转键数：
  7.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.29
• 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：

  2-[(3,5-dimethyl-2-prop-2-enyloxyphenyl)methoxy]-3,5-dimethylbenzaldehyde 在 sodium tetrahydroborate 、 potassium carbonate 作用下， 以 甲醇 、 二氯甲烷 、 甲苯 为溶剂， 反应 12.0h， 生成 ((2-[(3,5-dimethyl-2-(prop-2-enyloxy)phenyl)methoxy]-3,5-dimethylphenyl)methyl)phenylamine
  参考文献：
  名称：

  Cationic Ring-Opening Polymerization of 1,3-Benzoxazines: Mechanistic Study Using Model Compounds

  摘要：

  The benzoxazine monomer is used to simplify the study of the benzoxazine initiation mechanism. The HPLC retention time and the H-1 NMR spectra of crude products from the benzoxazine reaction are compared with the results from a vast number of pure model compounds, which are synthesized based on the hypothesized mechanisms. Products involved in the process are identified, with species having benzoxazine structures, Mannich base and other components (acetal, nonacetal phenoxy structures, and methylene bridge structure). Initiation mechanisms of benzoxazine, the oxygen protonation and the nitrogen protonation, are proposed.

  DOI：

  10.1021/ma901743h
• 作为产物：
  描述：

  3,5-dimethyl-2-prop-2-enyloxybenzaldehyde 在 4-二甲氨基吡啶 、 sodium tetrahydroborate 、 potassium carbonate 、 甲基磺酰氯 、 三乙胺 作用下， 以 甲醇 、 二氯甲烷 为溶剂， 反应 72.0h， 生成 2-[(3,5-dimethyl-2-prop-2-enyloxyphenyl)methoxy]-3,5-dimethylbenzaldehyde
  参考文献：
  名称：

  Cationic Ring-Opening Polymerization of 1,3-Benzoxazines: Mechanistic Study Using Model Compounds

  摘要：

  The benzoxazine monomer is used to simplify the study of the benzoxazine initiation mechanism. The HPLC retention time and the H-1 NMR spectra of crude products from the benzoxazine reaction are compared with the results from a vast number of pure model compounds, which are synthesized based on the hypothesized mechanisms. Products involved in the process are identified, with species having benzoxazine structures, Mannich base and other components (acetal, nonacetal phenoxy structures, and methylene bridge structure). Initiation mechanisms of benzoxazine, the oxygen protonation and the nitrogen protonation, are proposed.

  DOI：

  10.1021/ma901743h