2-(2-羟基-3-甲基-2-丁烷基)环己酮 | 149296-47-9

• 分子结构分类: 有机化合物 - 有机氧化合物
• 中文名称: 2-(2-羟基-3-甲基-2-丁烷基)环己酮
• 英文名称: 2-(1-Hydroxy-1,2-dimethyl-propyl)-cyclohexanone
• 英文别名: Cyclohexanone, 2-(1-hydroxy-1,2-dimethylpropyl)-；2-(2-hydroxy-3-methylbutan-2-yl)cyclohexan-1-one
• CAS: 149296-47-9
• 化学式: C₁₁H₂₀O₂
• 分子量: 184.279
• InChiKey: ICEXARVMRQGYBA-UHFFFAOYSA-N

物化性质

• 沸点：
  282.4±13.0 °C(Predicted)
• 密度：
  1.003±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  13
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.91
• 拓扑面积：
  37.3
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  2-(2-羟基-3-甲基-2-丁烷基)环己酮 在 碘 、 对甲苯磺酸 、 magnesium 、 1,2-二溴乙烷 作用下， 以 四氯化碳 、 乙醚 为溶剂， 反应 12.0h， 生成 (Z)-(1SR)-1-((1RS)-1-methyl-2-propen-1-yl)-2-(3-methyl-2-butylidene)cyclohexanol
  参考文献：
  名称：

  Stereochemistry of addition of allylic Grignard reagents to .alpha.,.beta.-ethylenic ketones

  摘要：

  The stereochemistry of the addition of allylic Grignard reagents, (mainly crotylmagnesium chloride) to various conjugated enones has been investigated and a compact transition state is postulated. For s-cis-enones bearing no bulky substituents, a boat transition state, involving a trans-crotylmagnesium chloride, occurs leading to erythro-1,5-hexadien-3-ols as the major or only product.

  DOI：

  10.1021/jo00062a009
• 作为产物：
  描述：

  3-甲基-2-丁酮 、 1-环己烯氧基三甲基硅烷 在 四氯化钛 作用下， 以 二氯甲烷 为溶剂， 生成 2-(2-羟基-3-甲基-2-丁烷基)环己酮
  参考文献：
  名称：

  Stereochemistry of addition of allylic Grignard reagents to .alpha.,.beta.-ethylenic ketones

  摘要：

  The stereochemistry of the addition of allylic Grignard reagents, (mainly crotylmagnesium chloride) to various conjugated enones has been investigated and a compact transition state is postulated. For s-cis-enones bearing no bulky substituents, a boat transition state, involving a trans-crotylmagnesium chloride, occurs leading to erythro-1,5-hexadien-3-ols as the major or only product.

  DOI：

  10.1021/jo00062a009

文献信息

• Stereochemistry of addition of allylic Grignard reagents to .alpha.,.beta.-ethylenic ketones
  作者：Touriya Zair、Christiane Santelli-Rouvier、Maurice Santelli

  DOI：10.1021/jo00062a009

  日期：1993.5

  The stereochemistry of the addition of allylic Grignard reagents, (mainly crotylmagnesium chloride) to various conjugated enones has been investigated and a compact transition state is postulated. For s-cis-enones bearing no bulky substituents, a boat transition state, involving a trans-crotylmagnesium chloride, occurs leading to erythro-1,5-hexadien-3-ols as the major or only product.