4-(2-Acetyl-3-oxobutyl)phenyl 4-(n-decyloxy)benzoate | 163929-95-1

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 缩酚酸和缩酚酸环醚类
• 英文名称: 4-(2-Acetyl-3-oxobutyl)phenyl 4-(n-decyloxy)benzoate
• 英文别名: [4-(2-Acetyl-3-oxobutyl)phenyl] 4-decoxybenzoate
• CAS: 163929-95-1
• 化学式: C₂₉H₃₈O₅
• 分子量: 466.618
• InChiKey: XBZIZRLGDWBOFC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.7
• 重原子数：
  34
• 可旋转键数：
  17
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.48
• 拓扑面积：
  69.7
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  4-(2-Acetyl-3-oxobutyl)phenyl 4-(n-decyloxy)benzoate 在 盐酸 、 盐酸羟胺 、 三乙胺 作用下， 以 乙醇 为溶剂， 以58%的产率得到4-<(3,5-Dimethyl-4-isoxazolyl)methyl>phenyl 4-(n-decyloxy)benzoate
  参考文献：
  名称：

  Synthesis of 3-Substituted Pentane-2,4-Diones: Valuable Intermediates For Liquid Crystals

  摘要：

  General procedures for the synthesis of six series of 3-substituted pentane-2,4-diones are described. The diones mere used as intermediates in the preparation of pyrazoles, isoxazoles, and coordination complexes whose mesogenic properties have been studied. Nematic and smectic phases have been obtained in a number of cases, and the relationship between molecular structure and mesogenic properties has been explored.

  DOI：

  10.1021/jo00115a023
• 作为产物：
  描述：

  3-[(4-羟基苯基)甲基]戊烷-2,4-二酮 、 4-decyloxybenzoyl chloride 在 4-二甲氨基吡啶 、 三乙胺 作用下， 以 二氯甲烷 为溶剂， 以70%的产率得到4-(2-Acetyl-3-oxobutyl)phenyl 4-(n-decyloxy)benzoate
  参考文献：
  名称：

  Synthesis of 3-Substituted Pentane-2,4-Diones: Valuable Intermediates For Liquid Crystals

  摘要：

  General procedures for the synthesis of six series of 3-substituted pentane-2,4-diones are described. The diones mere used as intermediates in the preparation of pyrazoles, isoxazoles, and coordination complexes whose mesogenic properties have been studied. Nematic and smectic phases have been obtained in a number of cases, and the relationship between molecular structure and mesogenic properties has been explored.

  DOI：

  10.1021/jo00115a023

文献信息

• Synthesis of 3-Substituted Pentane-2,4-Diones: Valuable Intermediates For Liquid Crystals
  作者：Carlos Cativiela、Jose L. Serrano、Maria M. Zurbano

  DOI：10.1021/jo00115a023

  日期：1995.5

  General procedures for the synthesis of six series of 3-substituted pentane-2,4-diones are described. The diones mere used as intermediates in the preparation of pyrazoles, isoxazoles, and coordination complexes whose mesogenic properties have been studied. Nematic and smectic phases have been obtained in a number of cases, and the relationship between molecular structure and mesogenic properties has been explored.