2,4-Dioxo-3-pentyl 4-hydroxybenzoate | 163930-38-9

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 2,4-Dioxo-3-pentyl 4-hydroxybenzoate
• 英文别名: Benzoic acid, 4-hydroxy-, 1-acetyl-2-oxopropyl ester；2,4-dioxopentan-3-yl 4-hydroxybenzoate
• CAS: 163930-38-9
• 化学式: C₁₂H₁₂O₅
• 分子量: 236.224
• InChiKey: DZDIAMXTUFIYLY-UHFFFAOYSA-N

物化性质

• 沸点：
  435.3±40.0 °C(Predicted)
• 密度：
  1.267±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.1
• 重原子数：
  17
• 可旋转键数：
  5
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  80.7
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  癸醇 、 2,4-Dioxo-3-pentyl 4-hydroxybenzoate 在 三苯基膦 、 偶氮二甲酸二乙酯 作用下， 以 乙醚 为溶剂， 以61%的产率得到2,4-Dioxo-3-pentyl 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：

  2,4-Dioxo-3-pentyl 4-(benzyloxy)benzoate 在 palladium on activated charcoal 氢气 作用下， 以 二氯甲烷 为溶剂， 反应 8.0h， 以82%的产率得到2,4-Dioxo-3-pentyl 4-hydroxybenzoate
  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 and mesomorphic properties of γ-substituted β-diketones and their dicarbonylrhodium(I) complexes
  作者：Jie Han、Liang Fu Zhang、Wen Wan

  DOI：10.1016/s0022-328x(03)00146-3

  日期：2003.4

  Five series of 3-(C10H21O-Ph-X-Ph-Y-) substituted pentane-2,4-diones and their dicarbonylrhodium(l) complexes, namely, series 1: X = -CH=CHCOO- and Y = -COO-, series 2: X -CH=CHCOO- and Y = -CH=CHCOO-, series 3: X = -COO- and Y = -CH=CHCOO-, series 4: X = -CH2O- and Y -COO-, series 5: X = -N=N- and Y = -COO-, have been synthesized, their mesogenic properties have been investigated using a Nikon polarizing microscope and DSC. It is found the beta-diketones 1a-3a, 5a and the complexes 1b-3b exhibit liquid crystal behaviors. The effect of the bridging groups of X and Y on the mesogenic properties of the ligands and the complexes has been explored. (C) 2003 Elsevier Science B.V. All rights reserved.
• 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.