methyl 4-(heptyloxymethyl)benzoate | 1038734-10-9

• 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: methyl 4-(heptyloxymethyl)benzoate
• 英文别名: Methyl 4-(heptoxymethyl)benzoate
• CAS: 1038734-10-9
• 化学式: C₁₆H₂₄O₃
• mdl: MFCD12638042
• 分子量: 264.365
• InChiKey: XLNHYYAKUKGFLU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.3
• 重原子数：
  19
• 可旋转键数：
  10
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.562
• 拓扑面积：
  35.5
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  香豆灵酸甲酯 、 1-(2-丙烯基氧基)庚烷 在 palladium 10% on activated carbon 作用下， 以 均三甲苯 为溶剂， 以51%的产率得到methyl 4-(heptyloxymethyl)benzoate
  参考文献：
  名称：

  Aromatics from pyrones: para-substituted alkyl benzoates from alkenes, coumalic acid and methyl coumalate

  摘要：

  肉桂酸和甲基肉桂酸与未活化的烯烃进行的Diels-Alder反应，仅在良好产率下提供了对位取代的加成物。

  DOI：

  10.1039/c1gc15650k

文献信息

• [EN] METHOD OF REGIOSELECTIVE SYNTHESIS OF SUBSTITUTED BENZOATES<br/>[FR] PROCÉDÉ DE SYNTHÈSE RÉGIO-SÉLECTIVE DE BENZOATES SUBSTITUÉS
  申请人：UNIV IOWA STATE RES FOUND INC

  公开号：WO2013015918A1

  公开（公告）日：2013-01-31

  A method of synthesis of para-substituted benzoate esters and acids is provided, wherein the para-substituted regioisomer is obtained substantially free of the meta-substituted impurity, the method comprising contacting a coumalate ester or acid and an un activated alkene at elevated temperature in the presence of a metal oxidation catalyst and an oxidant. The metal oxidation catalyst can be palladium, such as palladium on carbon, and the oxidant can be the oxygen gas in ambient air. The reaction can be carlied out without solvent or in high boiling hydrocarbon solvents such as mesitylene. When the un activated alkene is a monosubstituted alkene, yields of at least about 50 or 60% of para-substituted ester and acid products, respectively, are obtained, substantially free of the regioisomelic meta-substituted impurity.

  提供一种合成对位取代苯甲酸酯和酸的方法，其中对位取代异构体在实质上不含有间位取代杂质，该方法包括在高温下在金属氧化催化剂和氧化剂的存在下，使香豆酸酯或酸与非活化烯烃接触。金属氧化催化剂可以是钯，如碳上的钯，氧化剂可以是环境空气中的氧气。反应可以在无溶剂条件下进行，或者在高沸点的碳氢化合物溶剂中进行，如甲苯。当非活化烯烃是单取代烯烃时，可以获得至少约50%或60%的对位取代酯和酸产品收率，且这些产品在实质上不含有异构体间位取代杂质。
• METHOD OF REGIOSELECTIVE SYNTHESIS OF SUBSTITUTED BENZOATES
  申请人：Kraus George A.

  公开号：US20140288324A1

  公开（公告）日：2014-09-25

  A method of synthesis of para-substituted benzoate esters and acids is provided, wherein the para-substituted regioisomer is obtained substantially free of the meta-substituted impurity, the method comprising contacting a coumalate ester or acid and an unactivated alkene at elevated temperature in the presence of a metal oxidation catalyst and an oxidant. The metal oxidation catalyst can be palladium, such as palladium on carbon, and the oxidant can be the oxygen gas in ambient air. The reaction can be carried out without solvent or in high boiling hydrocarbon solvents such as mesitylene. When the unactivated alkene is a monosubstituted alkene, yields of at least about 50 or 60% of para-substituted ester and acid products, respectively, are obtained, substantially free of the regioisomeric meta-substituted impurity.
• US9000209B2
  申请人：——

  公开号：US9000209B2

  公开（公告）日：2015-04-07