4-苯甲酰基-4-甲基戊酸乙酯 | 33026-27-6

• 分子结构分类: 有机化合物 - 有机氧化合物
• 中文名称: 4-苯甲酰基-4-甲基戊酸乙酯
• 英文名称: ethyl 4,4-dimethyl-5-oxo-5-phenylpentanoate
• 英文别名: ethyl 4-benzoyl-4-methylvalerate；4-benzoyl-4-methylvalerate；4,4-dimethyl-5-oxo-5-phenyl-valeric acid ethyl ester；4,4-Dimethyl-5-oxo-5-phenyl-valeriansaeure-aethylester；4-Benzoyl-4-methylvaleriansaeureethylester
• CAS: 33026-27-6
• 化学式: C₁₅H₂₀O₃
• 分子量: 248.322
• InChiKey: OQQODLDPONVCCI-UHFFFAOYSA-N

物化性质

• 沸点：
  127-128 °C(Press: 0.3 Torr)
• 密度：
  1.034±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.24
• 重原子数：
  18.0
• 可旋转键数：
  6.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.47
• 拓扑面积：
  43.37
• 氢给体数：
  0.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  4-苯甲酰基-4-甲基戊酸乙酯 以35%的产率得到
  参考文献：
  名称：

  HASEGAWA, TADASHI;ARATA, YOSHIAKI;KAGEYAMA, AKIHIKO, TETRAHEDRON LETT., 1983, 24, N 19, 1995-1996

  摘要：

  DOI：
• 作为产物：
  描述：

  ethyl t-2-hydroxy-3,3-dimethyl-2-phenyl-r-1-cyclobutanecarboxylate 在 溶剂黄146 作用下， 以 苯 为溶剂， 生成 4-苯甲酰基-4-甲基戊酸乙酯
  参考文献：
  名称：

  苯甲酰戊酸酯的II型光反应。1,4-双自由基环化中的立体化学控制

  摘要：

  δ-和β-含氧酸酯1和5进行II型光反应，分别得到立体异构的环丁醇2和6；酯中的乙氧羰基决定了1,4-双自由基环化的立体化学。

  DOI：

  10.1016/s0040-4039(00)81825-0

文献信息

• Substituted guanidine derivatives and process for producing the same
  申请人：Sumitomo Pharmaceuticals Company

  公开号：US06369110B1

  公开（公告）日：2002-04-09

  A compound represented by the general formula (1): wherein each of R1, R2, R3, R4 and R5 is a hydrogen atom, an alkyl group, a substituted alkyl group, an alkenyl group, an alkynyl group, a cycloalkyl group, a cycloalkenyl group, a saturated heterocyclic group, an aromatic group, an acyl group or the like; each of Y1, Y2, Y3 and Y4 is a single bond, —CH2—, —O—, —CO— or the like, provided that at least two of Y1 through Y4 are independently a group other than a single bond; and Z may be absent, or one or more Zs may be present and are independently an alkyl group, a substituted alkyl group, an alkenyl group, an alkynyl group, a cycloalkyl group, a cycloalkenyl group, a saturated heterocyclic group, a halogen atom, a carboxyl group, an alkoxycarbonyl group, an aromatic group, an acyl group or the like, is useful as a therapeutic or prophylactic agent for diseases caused by the acceleration of the sodium/proton exchange transport system.

  通式（1）所代表的化合物： 其中R1、R2、R3、R4和R5中的每一个是氢原子、烷基、取代烷基、烯基、炔基、环烷基、环烯基、饱和杂环基、芳香基、酰基或类似物；Y1、Y2、Y3和Y4中的每一个是单键、—CH2—、—O—、—CO—或类似物，前提是至少两个Y1到Y4中的独立团是单键以外的团；以及Z可以不存在，或者一个或多个Z可以存在且独立地是烷基、取代烷基、烯基、炔基、环烷基、环烯基、饱和杂环基、卤素原子、羧基、烷氧羰基、芳香基、酰基或类似物，对于由于钠/质子交换传输系统加速而引起的疾病，具有治疗或预防作用。
• Efficient Transfer of Chelating Amides into Different Types of Esters and Lactones
  作者：Uwe Jakob、Stephan Mundinger、Willi Bannwarth

  DOI：10.1002/ejoc.201402843

  日期：2014.11

  corresponding esters despite the fact that the former are thermodynamically more stable. The transformations are mediated by the coordination of CuI by a chelating entity. The resulting weakening of the amide bond allows for nucleophilic attack by alcoholic hydroxyl functions. The principle is demonstrated for a wide variety of transformations, leading to different kinds of esters and lactones.

  我们描述了一种将羧酸酰胺转化为其相应酯的通用方法，尽管前者在热力学上更稳定。转化是由螯合实体协调 CuI 介导的。由此产生的酰胺键弱化允许醇羟基官能团进行亲核攻击。该原理适用于各种转化，导致产生不同种类的酯和内酯。
• Type II photoreactions of α-alkyl β-oxoesters. Neighboring group effect on 1,4-biradical reactions and effective internal filter effect by the type II photoproduct
  作者：Tadashi Hasegawa、Yoshiaki Arata、Masaru Endoh、Michikazu Yoshioka

  DOI：10.1016/s0040-4020(01)96480-4

  日期：1985.1

  The α-alkyl β-oxoesters 1 undergo type II photoreactions. The process of back hydrogen transfer in the 1,4-biradical intermediate to revert to the starting ester is suppressed because of the intramolecular hydrogen bonding between the hydroxyl and carboalkoxyl groups in the biradical intermediate. The hydrogen bonding determines the stereochemistry of 1,4-biradical cyclization. The cyclobutanols having

  α-烷基β-氧酸酯1经历II型光反应。由于双自由基中间体中的羟基和碳烷氧基之间存在分子内氢键，因此抑制了在1,4-双自由基中间体中向后氢转移以还原为起始酯的过程。氢键决定了1,4-双自由基环化的立体化学。羧基烷氧基具有顺式羟基的环丁醇仅由α-烷基β-氧代酸酯1形成。II型消除产物的烯醇形式苯甲酰乙酸2充当α的光反应的有效内部过滤器-烷基β-氧代酸酯1。
• Haller; Bauer, Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, 1911, vol. 153, p. 150
  作者：Haller、Bauer

  DOI：——

  日期：——
• HASEGAWA, TADASHI;ARATA, YOSHIAKI;ENDOH, MASARU;YOSHIOKA, MICHIKAZU, TETRAHEDRON, 1985, 41, N 9, 1667-1673
  作者：HASEGAWA, TADASHI、ARATA, YOSHIAKI、ENDOH, MASARU、YOSHIOKA, MICHIKAZU

  DOI：——

  日期：——