ethyl 2-hydroxy-5-methoxymethoxy-3,4-dimethylbenzoate | 816456-19-6

• 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: ethyl 2-hydroxy-5-methoxymethoxy-3,4-dimethylbenzoate
• 英文别名: Ethyl 2-hydroxy-5-(methoxymethoxy)-3,4-dimethylbenzoate
• CAS: 816456-19-6
• 化学式: C₁₃H₁₈O₅
• 分子量: 254.283
• InChiKey: DLNKJQFJKYQRPF-UHFFFAOYSA-N

物化性质

• 熔点：
  64-66 °C
• 沸点：
  373.2±42.0 °C(Predicted)
• 密度：
  1.147±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  18
• 可旋转键数：
  6
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.46
• 拓扑面积：
  65
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  ethyl 2-hydroxy-5-methoxymethoxy-3,4-dimethylbenzoate 在 氢氧化钾 作用下， 以 甲醇 为溶剂， 反应 2.5h， 以100%的产率得到2-羟基-5-(甲氧基甲氧基)-3,4-二甲基苯甲酸
  参考文献：
  名称：

  First Synthesis of rac-(5-²H₃)-α-CEHC, a Labeled Analogue of a Major Vitamin E Metabolite

  摘要：

  Over the past few years, quantitative determination of alpha- and gamma-CEHC, main urinary metabolites of vitamin E, has been becoming more and more important as a key parameter in assessing oxidative stress and supplementation of tocopherols. The use of deuterated analogues of these metabolites allows their accurate determination even in complex matrixes. While preparation of gamma-CEHC-d(2) has already been described, here we report the first synthesis of alpha-CEHC-d(3) together with alpha-tocopheronolactone-d(3), its oxidation product.

  DOI：

  10.1021/jo048514u
• 作为产物：
  描述：

  2,3-二甲基氢醌 在 叔丁基锂 、 sodium hydride 、 magnesium bromide 作用下， 以 正己烷 、 N,N-二甲基甲酰胺 、 正戊烷 、 苯 为溶剂， 反应 6.0h， 生成 ethyl 2-hydroxy-5-methoxymethoxy-3,4-dimethylbenzoate
  参考文献：
  名称：

  First Synthesis of rac-(5-²H₃)-α-CEHC, a Labeled Analogue of a Major Vitamin E Metabolite

  摘要：

  Over the past few years, quantitative determination of alpha- and gamma-CEHC, main urinary metabolites of vitamin E, has been becoming more and more important as a key parameter in assessing oxidative stress and supplementation of tocopherols. The use of deuterated analogues of these metabolites allows their accurate determination even in complex matrixes. While preparation of gamma-CEHC-d(2) has already been described, here we report the first synthesis of alpha-CEHC-d(3) together with alpha-tocopheronolactone-d(3), its oxidation product.

  DOI：

  10.1021/jo048514u

文献信息

• First Synthesis of <i>r</i><i>ac</i>-(5-²H₃)-α-CEHC, a Labeled Analogue of a Major Vitamin E Metabolite
  作者：Francesco Mazzini、Thomas Netscher、Piero Salvadori

  DOI：10.1021/jo048514u

  日期：2004.12.1

  Over the past few years, quantitative determination of alpha- and gamma-CEHC, main urinary metabolites of vitamin E, has been becoming more and more important as a key parameter in assessing oxidative stress and supplementation of tocopherols. The use of deuterated analogues of these metabolites allows their accurate determination even in complex matrixes. While preparation of gamma-CEHC-d(2) has already been described, here we report the first synthesis of alpha-CEHC-d(3) together with alpha-tocopheronolactone-d(3), its oxidation product.