3-氧代-2-丁烷基丙酸酯 | 141665-40-9

• 分子结构分类: 有机化合物 - 有机氧化合物
• 中文名称: 3-氧代-2-丁烷基丙酸酯
• 英文名称: 3-(1-oxopropoxy)-2-butanone
• 英文别名: 3-Oxobutan-2-yl propanoate
• CAS: 141665-40-9
• 化学式: C₇H₁₂O₃
• mdl: MFCD18813320
• 分子量: 144.17
• InChiKey: IJYLYUNIYOAVJM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.7
• 重原子数：
  10
• 可旋转键数：
  4
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.714
• 拓扑面积：
  43.4
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  3-羟基-2-丁酮 、 丙酸酐 在 Amberlite-IR-120 作用下， 生成 3-氧代-2-丁烷基丙酸酯
  参考文献：
  名称：

  Chemistry of dioxiranes. 21. Thermal reactions of dioxiranes

  摘要：

  Thermolysis of dioxiranes in solutions of their parent ketones or in mixtures of the parent ketone and a foreign ketone leads to the formation of esters. The results are explained by postulating a free-radical mechanism involving H atom abstraction from the ketones. The resulting radicals are converted to the observed esters by reaction with acyloxy radicals derived from homolysis of the dioxiranes. Autodecomposition of dimethyldioxirane in acetone solution at room temperature gives methyl acetate at a very slow rate. When catalyzed by BF3 etherate the same decomposition proceeds much more rapidly and is accompanied by acetol formation.

  DOI：

  10.1021/jo00041a036

文献信息

• Products, kinetic regularities, and mechanism of thermal decomposition of ethyl(methyl)dioxirane
  作者：S. A. Grabovskiy、E. A. Markov、A. B. Ryzhkov、N. N. Kabal’nova

  DOI：10.1007/s11172-006-0487-5

  日期：2006.10

  The products and kinetic regularities of thermal decomposition of ethyl(methyl)dioxirane (EMD) were studied. The consumption of EMD occurs via four parallel pathways: two isomerizations to ethyl acetate and methyl propionate, solvent oxidation via insertion of the oxygen atom into the C-H bond of a solvent molecule (butanone), and hydrogen atom abstraction from the solvent by dioxirane with radical

  研究了乙基（甲基）二环氧乙烷（EMD）的热分解产物和动力学规律。EMD 的消耗通过四个平行途径发生：两个异构化为乙酸乙酯和丙酸甲酯，通过将氧原子插入溶剂分子（丁酮）的 CH 键进行溶剂氧化，以及通过带有自由基的二环氧乙烷从溶剂中夺取氢原子从笼子里逃出来。后一条路线对 35 °C 下 2-one 丁烷氧化的贡献为 43%。烷基自由基在惰性气氛中引发 EMD 分解。确定了 EMD 异构化成酯的活化参数和 EMD 与丁酮的反应。EMD的异构化通过DFT方法研究。使用 6-31G** 和/或 6-311+G** 基组在 UB3LYP 级别优化几何参数。考虑到零点振动，对计算的能量进行了校正。理论结果与实验数据吻合良好。考虑了 EMD 热解的机理。
• ANTIOXIDANT POLYMERS CONTAINING [1,2]-DITHIOLANE MOIETIES AND USES THEREOF
  申请人：Yu John S.

  公开号：US20100098653A1

  公开（公告）日：2010-04-22

  The present invention describes polymers containing 1,2-dithiolanes capable of acting as scavengers of free radicals, metals and reactive oxygen species. Also described are methods of synthesizing the antioxidant 1,2-dithiolane derivatives and polymerization thereof to produce biodegradable antioxidant polymers. The antioxidant polymers of the present invention may be used to treat diseases or conditions caused by oxidative stress and other free radical mediated conditions. The antioxidant polymers may also be used for the preparation of antioxidant particulate delivery devices of therapeutic agents.

  本发明描述了含有1,2-二硫杂环的聚合物，能够作为自由基、金属和活性氧化物的清除剂。还描述了合成抗氧化剂1,2-二硫杂环衍生物和聚合物的方法，用于制备可生物降解的抗氧化剂聚合物。本发明的抗氧化剂聚合物可用于治疗由氧化应激和其他自由基介导的疾病或病情。抗氧化剂聚合物还可用于制备治疗剂的抗氧化颗粒递送装置。
• MODIFIED PLA POLYMER AND METHOD OF MAKING AND USING
  申请人：Abbott Cardiovascular Systems Inc.

  公开号：US20150217028A1

  公开（公告）日：2015-08-06

  It is provided herein modified polylactide (PLA) polymers comprising biocompatibile functional group(s) on the polymers and methods of making and using the modified PLA polymers.
• US8318795B2
  申请人：——

  公开号：US8318795B2

  公开（公告）日：2012-11-27
• US9669137B2
  申请人：——

  公开号：US9669137B2

  公开（公告）日：2017-06-06