(S)-1-hydroxy-3-methyl-4-octanone | 113611-55-5

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 脂肪酰基
• 英文名称: (S)-1-hydroxy-3-methyl-4-octanone
• CAS: 113611-55-5
• 化学式: C₉H₁₈O₂
• 分子量: 158.241
• InChiKey: HTQDJBYUEMRZQE-QMMMGPOBSA-N

物化性质

• 沸点：
  256.1±23.0 °C(Predicted)
• 密度：
  0.919±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.76
• 重原子数：
  11.0
• 可旋转键数：
  6.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.89
• 拓扑面积：
  37.3
• 氢给体数：
  1.0
• 氢受体数：
  2.0

反应信息

• 作为反应物：
  描述：

  (S)-1-hydroxy-3-methyl-4-octanone 、 (R)-methoxytrifluoromethylphenylacetyl chloride 在 吡啶 作用下， 生成 [(3S)-3-methyl-4-oxooctyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
  参考文献：
  名称：

  Stereochemical analysis of α1, a mating hormone of the phytopathogen Phytophthora

  摘要：

  The stereochemistry of alpha 1, the first identified mating hormone of the plant pathogen Phytophthora, has been unknown due to its acyclic flexible nature. Here, two stereogenic centers of alpha 1 are determined to be (3 RS, 15 R) -configuration by NMR analysis of the Mosher's esters of alpha 1 and a synthetic model compound. The information obtained here will be helpful for reducing the burden of the researchers who are trying to synthesize all the possible stereoisomers of alpha 1 to elucidate its full stereochemistry. (C) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetasy.2007.07.024
• 作为产物：
  描述：

  (S)-1-((tert-butyldiphenylsilyl)oxy)-3-methyloctan-4-one 在 四丁基氟化铵 作用下， 以 四氢呋喃 为溶剂， 以88%的产率得到(S)-1-hydroxy-3-methyl-4-octanone
  参考文献：
  名称：

  Stereochemical analysis of α1, a mating hormone of the phytopathogen Phytophthora

  摘要：

  The stereochemistry of alpha 1, the first identified mating hormone of the plant pathogen Phytophthora, has been unknown due to its acyclic flexible nature. Here, two stereogenic centers of alpha 1 are determined to be (3 RS, 15 R) -configuration by NMR analysis of the Mosher's esters of alpha 1 and a synthetic model compound. The information obtained here will be helpful for reducing the burden of the researchers who are trying to synthesize all the possible stereoisomers of alpha 1 to elucidate its full stereochemistry. (C) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetasy.2007.07.024