2-isopentyl-5-(3,3-dimethyl-1-oxobutyl)pyrazine | 159093-14-8

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 2-isopentyl-5-(3,3-dimethyl-1-oxobutyl)pyrazine
• 英文别名: 3,3-Dimethyl-1-[5-(3-methylbutyl)pyrazin-2-yl]butan-1-one；3,3-dimethyl-1-[5-(3-methylbutyl)pyrazin-2-yl]butan-1-one
• CAS: 159093-14-8
• 化学式: C₁₅H₂₄N₂O
• 分子量: 248.368
• InChiKey: QWXPPWMRJVCCDG-UHFFFAOYSA-N

物化性质

• 沸点：
  349.6±42.0 °C(Predicted)
• 密度：
  0.969±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.4
• 重原子数：
  18
• 可旋转键数：
  6
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  42.8
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  2-isopentyl-5-(3,3-dimethyl-1-oxobutyl)pyrazine 以 叔丁醇 、 苯 为溶剂， 生成 1-(5-甲基吡嗪基)-乙酮
  参考文献：
  名称：

  Multiple n* Triplet Reactions in the Photochemistry of Alkyl-Substituted Acylpyrazines, Ketones with Four Low-Lying Zero-Order Triplets

  摘要：

  Irradiation of 7a-c and 11a-c leads to triplet-state abstraction of hydrogen by both nitrogen and oxygen with formation of the products shown in Schemes 1 and 2. Stern-Volmer quenching studies yield indistinguishable k(q) tau's far abstraction by carbonyl oxygen and adjacent nitrogen in 11a, and also for intermolecular comparisons both of abstraction by nitrogen in 11b and 11c, and also of abstraction by oxygen in 7a and nitrogen in 7b. Reactions of 7a and 11a are sensitized by acetone, but fragmentation of 7c is not.

  DOI：

  10.1021/jo00103a045
• 作为产物：
  描述：

  3,3-二甲基丁醛 、 2-异丁基吡嗪 在 叔丁基过氧化氢 、 硫酸 、 iron(II) sulfate 、 溶剂黄146 作用下， 反应 3.0h， 生成 2-isopentyl-5-(3,3-dimethyl-1-oxobutyl)pyrazine 、 2-isopentyl-6-(3,3-dimethyl-1-oxobutyl)pyrazine 、 2-isopentyl-3-(3,3-dimethyl-1-oxobutyl)pyrazine
  参考文献：
  名称：

  Multiple n* Triplet Reactions in the Photochemistry of Alkyl-Substituted Acylpyrazines, Ketones with Four Low-Lying Zero-Order Triplets

  摘要：

  Irradiation of 7a-c and 11a-c leads to triplet-state abstraction of hydrogen by both nitrogen and oxygen with formation of the products shown in Schemes 1 and 2. Stern-Volmer quenching studies yield indistinguishable k(q) tau's far abstraction by carbonyl oxygen and adjacent nitrogen in 11a, and also for intermolecular comparisons both of abstraction by nitrogen in 11b and 11c, and also of abstraction by oxygen in 7a and nitrogen in 7b. Reactions of 7a and 11a are sensitized by acetone, but fragmentation of 7c is not.

  DOI：

  10.1021/jo00103a045