3,5-二甲基苄基3,5-二甲基苯甲酸酯 | 55000-47-0

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 3,5-二甲基苄基3,5-二甲基苯甲酸酯
• 英文名称: 3,5-dimethylbenzyl 3,5-dimethylbenzoate
• 英文别名: (3,5-dimethylphenyl)methyl 3,5-dimethylbenzoate
• CAS: 55000-47-0
• 化学式: C₁₈H₂₀O₂
• 分子量: 268.356
• InChiKey: FQXRRJLLIZJQQS-UHFFFAOYSA-N

物化性质

• 沸点：
  398.3±11.0 °C(Predicted)
• 密度：
  1.060±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.7
• 重原子数：
  20
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.28
• 拓扑面积：
  26.3
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  均三甲苯 在 叔丁基过氧化氢 、 四丁基碘化铵 作用下， 以 水 为溶剂， 反应 6.0h， 以96%的产率得到3,5-二甲基苄基3,5-二甲基苯甲酸酯
  参考文献：
  名称：

  Easy access to benzylic esters directly from alkyl benzenes under metal-free conditions

  摘要：

  一种高效的非金属催化方法已被开发用于通过脱氢偶联（CDC）合成苄酯，涉及烷基苯作为自偶联或交叉偶联的伙伴，通过Ar-COOH中间体和从另一部分烷基苯获得的苄基碳正离子；使用Bu4NI和TBHP可以制备对称以及非对称酯。

  DOI：

  10.1039/c3cc40832a

文献信息

• Nickel-catalyzed Tishchenko reaction via hetero-nickelacycles by oxidative cyclization of aldehydes with nickel(0) complex
  作者：Sensuke Ogoshi、Yoichi Hoshimoto、Masato Ohashi

  DOI：10.1039/b926866a

  日期：——

  A Ni(0)-catalyzed Tishchenko reaction which can be applied to a variety of aliphatic aldehydes (1°, 2°, 3°) and aromatic aldehydes was developed. The reaction might proceed via a hetero-nickelacycle intermediate.

  开发了一种Ni(0)催化下的Tishchenko反应，该反应适用于多种脂肪醛（1°、2°、3°）和芳香醛。反应可能通过一个杂镍杂环中间体进行。
• Manganese Pincer Complexes for the Base-Free, Acceptorless Dehydrogenative Coupling of Alcohols to Esters: Development, Scope, and Understanding
  作者：Duc Hanh Nguyen、Xavier Trivelli、Frédéric Capet、Jean-François Paul、Franck Dumeignil、Régis M. Gauvin

  DOI：10.1021/acscatal.6b03554

  日期：2017.3.3

  related ruthenium and iron PNP catalysts, the dehydrogenation results from cycling between the amido and amino-hydride forms of the PNP-Mn(CO)2 scaffold. For the dehydrogenation of alcohols into aldehydes, our results suggest that the highest energy barrier corresponds to the hydrogen release from the amino-hydride form, although its value is close to that of the outer-sphere dehydrogenation of the

  脂肪族PNP夹钳负载的地球上富集的锰（I）二羰基配合物可作为有效的催化剂，用于在无碱条件下将多种醇与酯进行无受体脱氢偶联。反应在纯净的条件下进行，催化剂负载适中，仅释放出H 2作为副产物。通过合成与催化循环有关的关键物质（通过X射线结构测定，多核（1 H，13 C，31 P，15 N，55Mn）NMR，红外光谱等），方法是研究与假定机理相关的基本步骤，并借助DFT计算。与相关的钌和铁PNP催化剂一样，脱氢是由PNP-Mn（CO）2支架的酰胺基和氨基氢化物形式之间的循环而引起的。对于将醇脱氢成醛，我们的结果表明，最高的能垒对应于氨基氢化物形式的氢释放，尽管其值接近于醇的外球脱氢成醛的值。这与钌和铁的催化体系形成鲜明对比，在钌和铁的催化体系中，与金属-配体协同作用中释放出的氢相比，将底物脱氢成醛的能源需求更少。
• From methylarenes to esters: efficient oxidative Csp_³–H activation promoted by CuO decorated magnetic reduced graphene oxide
  作者：Dariush Khalili、Marzieh Rousta、Ali Khalafi-Nezhad、Edris Ebrahimi

  DOI：10.1039/d2nj00728b

  日期：——

  Magnetic reduced graphene oxide supported CuO (rGO/Fe3O4–CuO) as a heterogeneous catalyst in cross dehydrogenative coupling (CDC) reactions has been demonstrated for the synthesis of esters using methyl aromatics and aldehydes/benzyl alcohols as coupling partners. Various benzylic esters were prepared efficiently from cheap raw chemicals by employing tert-butyl hydroperoxide (TBHP) as a “green” oxidant

  磁性还原氧化石墨烯负载的 CuO (rGO/Fe 3 O 4 –CuO) 作为交叉脱氢偶联 (CDC) 反应中的非均相催化剂已被证明可用于使用甲基芳烃和醛/苯甲醇作为偶联伙伴来合成酯。通过使用叔丁基过氧化氢 (TBHP) 作为“绿色”氧化剂和四正丁基溴化铵 (TBAB)/四正丁基碘化铵 (TBAI) 作为添加剂，从廉价的原料化学品有效地制备了各种苄酯。由于该催化系统的多相性质，使用简单的过滤来分离催化剂。
• Synthesis, Characterization, and Unique Catalytic Activities of a Fluorinated Nickel Enolate
  作者：Ryohei Doi、Kotaro Kikushima、Masato Ohashi、Sensuke Ogoshi

  DOI：10.1021/ja511730k

  日期：2015.3.11

  We have synthesized a new nickel enolate [(PhCOCF2)Ni(dcpe)][FB(C6F5)(3)] featuring fluorine atoms on the enolate moiety via B(C6F5)(3)-promoted C-F bond activation of alpha,alpha,alpha-trifluoroacetophenone. X-ray diffraction study of [(PhCOCF2)Ni(dcpe)][FB(C6F5)(3)] revealed that the complex had adopted an eta(3)-oxallyl coordination mode in the crystal lattice. The reaction of (BuNC)-Bu-t with [(PhCOCF2)Ni(dcpe)][FB(C6F5)(3)] resulted in the coordination of isocyanide to the nickel center to form a C-bound enolate complex. The reactions of [(PhCOCF2)Ni(dcpe)][FB(C6F5)(3)] with aldehydes gave insertion products quantitatively which were fully characterized by NMR spectroscopy. Furthermore, we established unique catalytic applications for [(PhCOCF2)Ni(dcpe)][FB(C6F5)(3)] toward a Tishchenko reaction, along with a highly selective crossed-esterification of alpha,alpha,alpha-trifluoroacetophenones with aldehydes.
• POLYIMIDE PRECURSOR COMPOSITION CONTAINING POLYAMIC ACID ALKYL ESTER
  申请人：Sakumoto Naoki

  公开号：US20120101236A1

  公开（公告）日：2012-04-26

  To provide a polyamic acid ester-containing polyimide precursor composition having a good storage stability, from which a polyimide film having a high imidization degree and excellent adhesion to an inorganic substrate can be obtained. A polyimide precursor composition comprising a polyamic acid ester, a thermal imidization accelerator and a solvent, wherein the thermal imidization accelerator is a compound which has a carboxy group and an amino group or an imino group which is deprotected by heat to show basicity, and which will not accelerate the imidization of the polyamic acid ester before the protecting group leaves, and a polyimide precursor composition containing a silane coupling agent.