2-庚烷-2-基-6-甲基苯酚 | 40211-07-2

• 分子结构分类: 有机化合物 - 苯类化合物 - 酚类
• 中文名称: 2-庚烷-2-基-6-甲基苯酚
• 英文名称: 2-methyl-6-(1-methylhexyl)phenol
• 英文别名: 2-heptan-2-yl-6-methylphenol
• CAS: 40211-07-2
• 化学式: C₁₄H₂₂O
• 分子量: 206.328
• InChiKey: LEAWUSWKTYDFNS-UHFFFAOYSA-N

物化性质

• 沸点：
  292.6±9.0 °C(Predicted)
• 密度：
  0.936±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  5.2
• 重原子数：
  15
• 可旋转键数：
  5
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.57
• 拓扑面积：
  20.2
• 氢给体数：
  1
• 氢受体数：
  1

反应信息

• 作为产物：
  描述：

  1-庚烯 、 邻甲酚 在 氢化铝 作用下， 生成 2-庚烷-2-基-6-甲基苯酚
  参考文献：
  名称：

  Synthesis, biological evaluation, and preliminary structure-activity considerations of a series of alkylphenols as intravenous anesthetic agents

  摘要：

  Following our discovery of the intravenous (iv) anesthetic activity of 2,6-diethylphenol in mice, a series of alkylphenols was examined in this species and the most active analogues were further evaluated in rabbits. The synthesis of compounds which were not commercially available was accomplished by adaptations of standard ortho-alkylation procedures for phenols. Structure-activity relationships were found to be complex, but, in general, potency and kinetics appeared to be a function of both the lipophilic character and the degree of steric hindrance exerted by ortho substituents. The most interesting compounds were found in the 2,6-dialkyl series, and the greatest potency was associated with 2,6-di-sec-alkyl substitution. In particular, 2,6-diisopropylphenol (ICI 35 868) emerged as a candidate for further development and has subsequently been shown to be an effective iv anesthetic agent in man.

  DOI：

  10.1021/jm00186a013