2-Ethyl-2-(hydroxymethyl)-propane-1,3-diol didecanoate | 68818-54-2

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 脂肪酰基
• 英文名称: 2-Ethyl-2-(hydroxymethyl)-propane-1,3-diol didecanoate
• 英文别名: [2-(decanoyloxymethyl)-2-(hydroxymethyl)butyl] decanoate
• CAS: 68818-54-2
• 化学式: C₂₆H₅₀O₅
• 分子量: 442.68
• InChiKey: XENHAXDYCJFTJO-UHFFFAOYSA-N

物化性质

• 沸点：
  500.1±30.0 °C(Predicted)
• 密度：
  0.957±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  8.5
• 重原子数：
  31
• 可旋转键数：
  24
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.92
• 拓扑面积：
  72.8
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  三羟甲基丙烷 、 正癸酸 在 1.05HO₃P*0.95C₆H₅O₃P^(2-)*0.1H₂O*Zr⁽²⁺⁾ 作用下， 反应 1.0h， 生成 2,2-二(羟基甲基)丁基癸酸酯 、 2-乙基-2-[[(1-氧癸基)氧]甲基]-1,3-丙二醇的癸酸酯 、 2-Ethyl-2-(hydroxymethyl)-propane-1,3-diol didecanoate
  参考文献：
  名称：

  Zirconium phenyl phosphonate phosphite as a highly active, reusable, solid acid catalyst for producing fatty acid polyol esters

  摘要：

  The application of zirconium phenyl phosphonate phosphite (ZrPP) as a solid acid catalyst for producing polyol esters by esterification of glycerol or trimethylolpropane with a fatty acid (C-8-C-18.1) is reported for the first time. ZrPP exhibits high catalytic activity and in particular, (di + tri) esters selectivity (92.3 mol%). These esters of polyols are known for their application as biolubricants. The catalyst prepared using phosphorous acid to phenyl phosphonic acid molar ratio of 3:1 was found superior. The influence of process parameters on activity and selectivity of the catalyst was investigated. ZrPP was reusable in at least three recycling experiments. Hydrophobicity due to exposed phenyl groups on the surface is the possible cause for superior esterification activity of this novel, solid catalyst. (C) 2013 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.apcata.2013.04.043