3,3-difluorododecan-2-one | 565225-51-6

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 3,3-difluorododecan-2-one
• CAS: 565225-51-6
• 化学式: C₁₂H₂₂F₂O
• 分子量: 220.303
• InChiKey: OMTDIJUNCZUKKO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.1
• 重原子数：
  15
• 可旋转键数：
  9
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.92
• 拓扑面积：
  17.1
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  3,3-difluorododecan-2-one 在 水 作用下， 以 乙腈 为溶剂， 反应 2.5h， 生成 3,3-Difluoro-dodecane-2,2-diol
  参考文献：
  名称：

  New fluorinated derivatives as esterase inhibitors. Synthesis, hydration and crossed specificity studies

  摘要：

  A variety of new fluorinated chemicals have been prepared for the first time and tested as inhibitors of esterases, one of the main enzymes involved in pheromone catabolism, in two economically important pests, the Egyptian armyworm Spodoptera littoralis (SL) and the Mediterranean corn borer Sesamia nonagrioides (SN). Using the respective major component of the pheromone as substrate, the K-m and V-max of the antennal esterase of both insects resulted to be 5.66 x 10(-4) M and 8.47 x 10(-6) Mmin(-1) for SL and 1.61 x 10(-7) M and 1.25 x 10(-7) Mmin(-1) for SN, pointing out that SN esterase has a higher affinity for its corresponding substrate than SL. In general, the trifluoromethyl ketones (TFMKs) exhibited higher inhibitory potency than the corresponding difluoromethyl ketones (DFMKs) or difluoroaldehydes (DFAs). The compounds appeared to hydrate differently in aqueous solution, the extent of hydration following the order: alpha,alpha-DFMKs

  DOI：

  10.1016/s0968-0896(02)00467-4
• 作为产物：
  描述：

  3,3-Difluoro-dodecane-2,2-diol 以 水 、 乙腈 为溶剂， 反应 2.5h， 生成 3,3-difluorododecan-2-one
  参考文献：
  名称：

  New fluorinated derivatives as esterase inhibitors. Synthesis, hydration and crossed specificity studies

  摘要：

  A variety of new fluorinated chemicals have been prepared for the first time and tested as inhibitors of esterases, one of the main enzymes involved in pheromone catabolism, in two economically important pests, the Egyptian armyworm Spodoptera littoralis (SL) and the Mediterranean corn borer Sesamia nonagrioides (SN). Using the respective major component of the pheromone as substrate, the K-m and V-max of the antennal esterase of both insects resulted to be 5.66 x 10(-4) M and 8.47 x 10(-6) Mmin(-1) for SL and 1.61 x 10(-7) M and 1.25 x 10(-7) Mmin(-1) for SN, pointing out that SN esterase has a higher affinity for its corresponding substrate than SL. In general, the trifluoromethyl ketones (TFMKs) exhibited higher inhibitory potency than the corresponding difluoromethyl ketones (DFMKs) or difluoroaldehydes (DFAs). The compounds appeared to hydrate differently in aqueous solution, the extent of hydration following the order: alpha,alpha-DFMKs

  DOI：

  10.1016/s0968-0896(02)00467-4