(3E)-3-亚苄基-2-氧代环己烷甲醛 | 69009-80-9

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: (3E)-3-亚苄基-2-氧代环己烷甲醛
• 英文名称: 3-benzylidene-2-oxocyclohexanecarboxaldehyde
• 英文别名: 3-((E)-benzyliden)-2-oxo-cyclohexanecarbaldehyde；3-((E)-Benzyliden)-2-oxo-cyclohexancarbaldehyd；(3E)-3-benzylidene-2-oxocyclohexane-1-carbaldehyde
• CAS: 69009-80-9
• 化学式: C₁₄H₁₄O₂
• mdl: MFCD06660571
• 分子量: 214.264
• InChiKey: DIQQESKBTLPISF-FMIVXFBMSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  16
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.285
• 拓扑面积：
  34.1
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 海关编码：
  2914400090

反应信息

• 作为反应物：
  描述：

  (3E)-3-亚苄基-2-氧代环己烷甲醛 在 sodium periodate 、 四氧化锇 作用下， 以 四氢呋喃 为溶剂， 反应 36.33h， 生成 2-<<(3,4-dimethoxyphenyl)methyl>amino>-8-oxo-5,6,7,8-tetrahydroquinoline-3-carboxylic acid ethyl ester
  参考文献：
  名称：

  Complexation of Phosphoric Acid Diesters with Polyaza-Clefts in Chloroform: Effects of Phosphodiester Dimerization, Changing Cavity Size, and Preorganizing Amine Recognition Units

  摘要：

  Polyaza-receptors 1-3 and pyridine were investigated as complexing agents for phosphoric acid diesters in chloroform. These receptors were used to determine the optimum cavity size for complexing phosphoric acid diesters and to measure the strength of interactions formed by individual host hydrogen bond donors and accepters. Inflections in either the P-31 or H-1 NMR isotherms were found for all receptors. The NMR data indicate equilibria involving host-guest and host-(guest)(2) complexes. Formation of 2:1 guest-to-host complexes is a result of the large dimerization constants for phosphoric acid diesters. The association constant of dinaphthyl hydrogen phosphate to dibenzyl hydrogen phosphate was determined to be 6.5 x 10(4) M(-1). Since strong aggregation of the phosphoric acid diesters complicated the analysis of the NMR data, the binding constants with the polyaza-receptors were determined by a combination of fluorescence and UV/vis techniques. The 1:1 binding constants measured in chloroform for dibenzyl hydrogen phosphate or dinaphthyl hydrogen phosphate with receptors 1-3 and pyridine are 7.8 X 10(3), 8.9 X 10(4), 1.3 X 10(3) and 3.6 X 10(2) M(-1), respectively. The strength of complexation of phosphoric acid diesters to the polyaza-clefts is dependent upon the number of hydrogen bonds formed and the receptor cavity size. The major driving force for complexation arises from the hydrogen bond formed between the phosphoric acid hydrogen and the pyridine nitrogen of a receptor.

  DOI：

  10.1021/ja00089a008
• 作为产物：
  描述：

  2-benzylidene-6-<(dimethylamino)methylidene>cyclohexanone 在 盐酸 作用下， 以 二氯甲烷 为溶剂， 以94%的产率得到(3E)-3-亚苄基-2-氧代环己烷甲醛
  参考文献：
  名称：

  Complexation of Phosphoric Acid Diesters with Polyaza-Clefts in Chloroform: Effects of Phosphodiester Dimerization, Changing Cavity Size, and Preorganizing Amine Recognition Units

  摘要：

  Polyaza-receptors 1-3 and pyridine were investigated as complexing agents for phosphoric acid diesters in chloroform. These receptors were used to determine the optimum cavity size for complexing phosphoric acid diesters and to measure the strength of interactions formed by individual host hydrogen bond donors and accepters. Inflections in either the P-31 or H-1 NMR isotherms were found for all receptors. The NMR data indicate equilibria involving host-guest and host-(guest)(2) complexes. Formation of 2:1 guest-to-host complexes is a result of the large dimerization constants for phosphoric acid diesters. The association constant of dinaphthyl hydrogen phosphate to dibenzyl hydrogen phosphate was determined to be 6.5 x 10(4) M(-1). Since strong aggregation of the phosphoric acid diesters complicated the analysis of the NMR data, the binding constants with the polyaza-receptors were determined by a combination of fluorescence and UV/vis techniques. The 1:1 binding constants measured in chloroform for dibenzyl hydrogen phosphate or dinaphthyl hydrogen phosphate with receptors 1-3 and pyridine are 7.8 X 10(3), 8.9 X 10(4), 1.3 X 10(3) and 3.6 X 10(2) M(-1), respectively. The strength of complexation of phosphoric acid diesters to the polyaza-clefts is dependent upon the number of hydrogen bonds formed and the receptor cavity size. The major driving force for complexation arises from the hydrogen bond formed between the phosphoric acid hydrogen and the pyridine nitrogen of a receptor.

  DOI：

  10.1021/ja00089a008

文献信息

• Mannich Bases and Other Compounds Derived from Benzsuberone¹
  作者：D. S. Tarbell、H. F. Wilson、Edward Ott

  DOI：10.1021/ja01144a032

  日期：1952.12
• Complexation of Phosphoric Acid Diesters with Polyaza-Clefts in Chloroform: Effects of Phosphodiester Dimerization, Changing Cavity Size, and Preorganizing Amine Recognition Units
  作者：Feiya Chu、Lisa S. Flatt、Eric V. Anslyn

  DOI：10.1021/ja00089a008

  日期：1994.5

  Polyaza-receptors 1-3 and pyridine were investigated as complexing agents for phosphoric acid diesters in chloroform. These receptors were used to determine the optimum cavity size for complexing phosphoric acid diesters and to measure the strength of interactions formed by individual host hydrogen bond donors and accepters. Inflections in either the P-31 or H-1 NMR isotherms were found for all receptors. The NMR data indicate equilibria involving host-guest and host-(guest)(2) complexes. Formation of 2:1 guest-to-host complexes is a result of the large dimerization constants for phosphoric acid diesters. The association constant of dinaphthyl hydrogen phosphate to dibenzyl hydrogen phosphate was determined to be 6.5 x 10(4) M(-1). Since strong aggregation of the phosphoric acid diesters complicated the analysis of the NMR data, the binding constants with the polyaza-receptors were determined by a combination of fluorescence and UV/vis techniques. The 1:1 binding constants measured in chloroform for dibenzyl hydrogen phosphate or dinaphthyl hydrogen phosphate with receptors 1-3 and pyridine are 7.8 X 10(3), 8.9 X 10(4), 1.3 X 10(3) and 3.6 X 10(2) M(-1), respectively. The strength of complexation of phosphoric acid diesters to the polyaza-clefts is dependent upon the number of hydrogen bonds formed and the receptor cavity size. The major driving force for complexation arises from the hydrogen bond formed between the phosphoric acid hydrogen and the pyridine nitrogen of a receptor.