1-(4-苄基-2-羟基-6-甲基-3-苯基苯基)乙酮 | 64648-09-5

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 二芳基庚烷
• 中文名称: 1-(4-苄基-2-羟基-6-甲基-3-苯基苯基)乙酮
• 英文名称: 4'-Benzyl-2'-hydroxy-6'-methyl-3'-phenylacetophenon
• 英文别名: 2-Acetyl-5-benzyl-6-phenyl-3-cresol；1-(6-Benzyl-2-hydroxy-4-methyl[1,1'-biphenyl]-3-yl)ethan-1-one；1-(4-benzyl-2-hydroxy-6-methyl-3-phenylphenyl)ethanone
• CAS: 64648-09-5
• 化学式: C₂₂H₂₀O₂
• 分子量: 316.4
• InChiKey: BCERZNFNYLBOEA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.7
• 重原子数：
  24
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  37.3
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  1-苯基-2,4-戊二酮 生成 1-(4-苄基-2-羟基-6-甲基-3-苯基苯基)乙酮
  参考文献：
  名称：

  Direct structure determination of the self-condensation product of 1-phenylpentane-2,4-dione usingT1 and NOE measurements from13C NMR spectroscopy

  摘要：

  AbstractThe nuclear Overhauser effect (NOE) is known to depend on molecular dynamics and structure. However, in some cases the values obtained for selective homonuclear and heteronuclear NOE are much too small, considering that the nuclei involved are located within a short distance of each other in space. A quantitative treatment of the NOE values allows a clear explanation of this apparent anomaly, and allows the possibility of using T1 and NOE values measured with broad‐band proton irradiation. The corresponding relationship is useful for solving many structural problems in organic chemistry, and has the great advantage of employing the typical high resolution of fully decoupled spectra. The method was used in this work for the structure determination of the self‐condensation product of 1‐phenylpentane‐2,4‐dione, and it was concluded that the previous assignment of the 13C NMR spectrum was erroneous. An independent proof of the new assignment is given using the selective collapse of the fine structure under low‐power irradiation of the methyl protons.

  DOI：

  10.1002/omr.1270211209

文献信息

• Clark,J.H.; Miller,J.M., Journal of the Chemical Society. Perkin transactions I, 1977, p. 2063 - 2069
  作者：Clark,J.H.、Miller,J.M.

  DOI：——

  日期：——
• CLARK J. H.; MILLER J. M., J. CHEM. SOC. PERKIN TRANS.,
  作者：CLARK J. H.、 MILLER J. M.

  DOI：——

  日期：——
• HASE T., FINN. CHEM. LETT., 1978 NO 4, 149-150
  作者：HASE T.

  DOI：——

  日期：——
• Direct structure determination of the self-condensation product of 1-phenylpentane-2,4-dione usingT1 and NOE measurements from13C NMR spectroscopy
  作者：V. León、J. Espidel、R. A. Bolívar

  DOI：10.1002/omr.1270211209

  日期：1983.12

  AbstractThe nuclear Overhauser effect (NOE) is known to depend on molecular dynamics and structure. However, in some cases the values obtained for selective homonuclear and heteronuclear NOE are much too small, considering that the nuclei involved are located within a short distance of each other in space. A quantitative treatment of the NOE values allows a clear explanation of this apparent anomaly, and allows the possibility of using T1 and NOE values measured with broad‐band proton irradiation. The corresponding relationship is useful for solving many structural problems in organic chemistry, and has the great advantage of employing the typical high resolution of fully decoupled spectra. The method was used in this work for the structure determination of the self‐condensation product of 1‐phenylpentane‐2,4‐dione, and it was concluded that the previous assignment of the 13C NMR spectrum was erroneous. An independent proof of the new assignment is given using the selective collapse of the fine structure under low‐power irradiation of the methyl protons.