1-苯氧基丙烷-2-基丁酸酯 | 6290-09-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 中文名称: 1-苯氧基丙烷-2-基丁酸酯
• 英文名称: 1-phenoxy-2-propanol butanoate
• 英文别名: 1-phenoxy-2-propyl butanoate；butyric acid-(β-phenoxy-isopropyl ester)；Buttersaeure-(β-phenoxy-isopropylester)；1-Phenoxypropan-2-yl butanoate
• CAS: 6290-09-1
• 化学式: C₁₃H₁₈O₃
• 分子量: 222.284
• InChiKey: HHGHNLAJUQONRU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  16
• 可旋转键数：
  7
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.46
• 拓扑面积：
  35.5
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  1-苯氧基丙烷-2-基丁酸酯 在 phosphate buffer 作用下， 生成 (R)-1-phenoxy-2-propanol
  参考文献：
  名称：

  Resolution of 1-phenoxy-, 1-phenylmethoxy- and 1-(2-phenylethoxy)-2-propanol and their butanoates by hydrolysis with lipase B from Candida antarctica

  摘要：

  Resolutions of butanoic esters of 1-phenoxy-2-propanol, 1-phenylmethoxy-2-propanol and 1-(2-phenylethoxy)-2-propanol have been studied with four different lipases as catalysts. Using lipase B from Candida antarctica very high enantiomer ratios were obtained. These substrate-lipase pairs represent an excellent way of getting enantiomerically pure protected 1,2-propanediols in high chemical yield. Copyright (C) 1996 Elsevier Science Ltd

  DOI：

  10.1016/0957-4166(96)00420-x
• 作为产物：
  描述：

  苯酚 在 硫酸 、 sodium ethanolate 、 甲苯 作用下， 生成 1-苯氧基丙烷-2-基丁酸酯
  参考文献：
  名称：

  Okawara, Kogyo Kagaku zasshi / Journal of the Society of Chemical Industry, 1951, vol. 54, p. 692,694

  摘要：

  DOI：

文献信息

• A simple method for calculating enantiomer ratio and equilibrium constants in biocatalytic resolutions
  作者：Henrik W. Anthonsen、Bård Helge Hoff、Thorleif Anthonsen

  DOI：10.1016/0957-4166(95)00398-3

  日期：1995.12

  A computer programme for determination of equilibrium constant (K) and enantiomer ratio (E) in biocatalytic resolutions has been developed. The programme utilises experimental data, ee(s) and ee(p) measured at more than one conversion, and determines both K and E no matter whether the reaction is irreversible (K=0) or reversible (K>0). An estimation of errors in the calculations indicates that errors in E does not show a Gaussian distribution, while errors in K does. The usefulness of the programme has been tested in a lipase-catalysed transesterification of 1-phenoxy-2-propanol at various concentrations of acyl donor, with different solvents and at different water activities.