3-[(13Z)-13-二十二碳烯酰氧基]-2,2-二{[(13Z)-13-二十二烯酰氧基]甲基}丙基(13Z)-13-二十二碳烯酸酯 | 83198-00-9

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 中文名称: 3-[(13Z)-13-二十二碳烯酰氧基]-2,2-二{[(13Z)-13-二十二烯酰氧基]甲基}丙基(13Z)-13-二十二碳烯酸酯
• 中文别名: 1-(3,4-二氢-2H-色烯-3-基)-4-苯基哌嗪
• 英文名称: (Z,Z)-2,2-Bis((docos-13-enoyloxy)methyl)propane-1,3-diyl bis((Z)-docos-13-enoate)
• 英文别名: [3-[(Z)-docos-13-enoyl]oxy-2,2-bis[[(Z)-docos-13-enoyl]oxymethyl]propyl] (Z)-docos-13-enoate
• CAS: 83198-00-9
• 化学式: C₉₃H₁₇₂O₈
• 分子量: 1418.38
• InChiKey: XWLKYNBYAKPWTA-PMDAXIHYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  38.5
• 重原子数：
  101
• 可旋转键数：
  88
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.87
• 拓扑面积：
  105
• 氢给体数：
  0
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  季戊四醇 、 芥酸 在 对甲苯磺酸 作用下， 以 xylene 为溶剂， 生成 (Z)-Docos-13-enoic acid 3-hydroxy-2,2-bis-hydroxymethyl-propyl ester 、 (Z)-Docos-13-enoic acid 3-((Z)-docos-13-enoyloxy)-2,2-bis-hydroxymethyl-propyl ester 、 (Z)-Docos-13-enoic acid 3-((Z)-docos-13-enoyloxy)-2-((Z)-docos-13-enoyloxymethyl)-2-hydroxymethyl-propyl ester 、 3-[(13Z)-13-二十二碳烯酰氧基]-2,2-二{[(13Z)-13-二十二烯酰氧基]甲基}丙基(13Z)-13-二十二碳烯酸酯
  参考文献：
  名称：

  季戊四醇的全部和部分提取物。红外光谱研究结构，反应性和热性质之间的关系

  摘要：

  AbstractEsters of neopentylpolyols are an important starting base for synthetic lubricants. These bulky esters are generally prepared by an esterification reaction between a carboxylic acid and a neopentylpolyol. Because neopentylpolyols have a number of primary alcohol sites, a variety of partial esters is formed before total esters. In the present study, we investigated the reaction between pentaerythritol and erucic acid. The composition of the reaction mixture in erucic acid, partial esters, and total esters was monitored by thin‐layer chromatography, coupled with flame‐ionization detection. The pure esters and the esters in solution at different concentrations in xylene at different temperatures were analyzed by Fourier transform infrared spectroscopy. Erucic acid and partial esters in xylene coexist in the free form and as bound complexes. These findings furthered understanding of the reactivity and thermal properties of the partial esters.

  DOI：

  10.1007/s11746-998-0044-5

文献信息

• Total and partial erucate of pentaerythritol. Infrared spectroscopy study of relationship between structure, reactivity, and thermal properties
  作者：Valérie Eychenne、Zéphirin Mouloungui、Antoine Gaset

  DOI：10.1007/s11746-998-0044-5

  日期：1998.2

  AbstractEsters of neopentylpolyols are an important starting base for synthetic lubricants. These bulky esters are generally prepared by an esterification reaction between a carboxylic acid and a neopentylpolyol. Because neopentylpolyols have a number of primary alcohol sites, a variety of partial esters is formed before total esters. In the present study, we investigated the reaction between pentaerythritol and erucic acid. The composition of the reaction mixture in erucic acid, partial esters, and total esters was monitored by thin‐layer chromatography, coupled with flame‐ionization detection. The pure esters and the esters in solution at different concentrations in xylene at different temperatures were analyzed by Fourier transform infrared spectroscopy. Erucic acid and partial esters in xylene coexist in the free form and as bound complexes. These findings furthered understanding of the reactivity and thermal properties of the partial esters.