2,5-dimethyl-3-[(4-methyl-1,3-cyclohexadien-1-yl)methyl]furan | 1415685-21-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 杂芳族化合物
• 英文名称: 2,5-dimethyl-3-[(4-methyl-1,3-cyclohexadien-1-yl)methyl]furan
• CAS: 1415685-21-0
• 化学式: C₁₄H₁₈O
• 分子量: 202.296
• InChiKey: KRRGFNNKRBTDKQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.11
• 重原子数：
  15.0
• 可旋转键数：
  2.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  13.14
• 氢给体数：
  0.0
• 氢受体数：
  1.0

反应信息

• 作为产物：
  描述：

  2,5-二甲基呋喃 、 乙烯 在 zeolite HY 作用下， 254.84 ℃ 、4.69 MPa 条件下， 反应 6.0h， 生成 对二甲苯 、 2,5-dimethyl-3-[(4-methyl-1,3-cyclohexadien-1-yl)methyl]furan
  参考文献：
  名称：

  Elucidation of Diels–Alder Reaction Network of 2,5-Dimethylfuran and Ethylene on HY Zeolite Catalyst

  摘要：

  The reaction of 2,S-dimethylfuran and ethylene to produce p-xylene represents a potentially important route for the conversion of biomass to high-value organic chemicals. Current preparation methods suffer from low selectivity and produce a number of byproducts. Using modern separation and analytical techniques, the structures of many of the byproducts produced in this reaction when HY zeolite is employed as a catalyst have been identified. From these data, a detailed reaction network is proposed, demonstrating that hydrolysis and electrophilic alkylation reactions compete with the desired Diels-Alder/dehydration sequence. This information will allow the rational identification of more selective catalysts and more selective reaction conditions.

  DOI：

  10.1021/cs300673b