苯甲酸,2,4,6-三甲基-,2,4,6-三甲苯基酯 | 1504-38-7

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 缩酚酸和缩酚酸环醚类
• 中文名称: 苯甲酸,2,4,6-三甲基-,2,4,6-三甲苯基酯
• 英文名称: 2,4,6-trimethylbenzoic acid 2,4,6-trimethylphenyl ester
• 英文别名: 2,4,6-trimethyl-benzoic acid mesityl ester；2,4,6-Trimethyl-benzoesaeure-mesitylester；Mesityl 2,4,6-trimethylbenzoate；(2,4,6-trimethylphenyl) 2,4,6-trimethylbenzoate
• CAS: 1504-38-7
• 化学式: C₁₉H₂₂O₂
• 分子量: 282.382
• InChiKey: FAWKUOSTOPFSTA-UHFFFAOYSA-N

物化性质

• 熔点：
  70.5-71.5 °C(Solv: ethanol (64-17-5))
• 沸点：
  450.3±45.0 °C(Predicted)
• 密度：
  1.043±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  5.5
• 重原子数：
  21
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.32
• 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：

  dimesityldioxirane 生成 苯甲酸,2,4,6-三甲基-,2,4,6-三甲苯基酯
  参考文献：
  名称：

  Kirschfeld, Andreas; Muthusamy, Sengodagounder; Sander, Wolfram, Angewandte Chemie, 1994, vol. 106, # 21, p. 2261 - 2263

  摘要：

  DOI：

文献信息

• Radical Behavior of CO₂versus its Deoxygenation Promoted by Vanadium Aryloxide Complexes: How the Geometry of Intermediate CO₂-Adducts Determines the Reactivity.
  作者：Camilo J. Viasus、Nicholas P. Alderman、Sebastiano Licciulli、Ilia Korobkov、Sandro Gambarotta

  DOI：10.1002/chem.201702943

  日期：2017.12.6

  reactivity of carbon dioxide with vanadium(III) aryloxo complexes has been investigated. The formation of either carbon monoxide or incorporation into the ligand system with the ultimate formation of organic ester was observed depending on the overall electron donor ability of the ligand field. DFT calculations were carried out to investigate the proposed mechanism for carbon dioxide coordination and

  已经研究了二氧化碳与钒（III）芳基氧配合物的反应性。根据配体场的总体电子给体能力，观察到一氧化碳的形成或以最终形成有机酯的形式掺入配体系统中。进行了DFT计算以研究拟议的二氧化碳配位和减少机理。
• Copper ion promoted esterification of (S)-2-pyridyl thioates and 2-pyridyl esters. Efficient methods for the preparation of hindered esters
  作者：Sunggak Kim、Jae In Lee

  DOI：10.1021/jo00184a009

  日期：1984.5
• Dimesityldioxirane
  作者：Wolfram Sander、Kerstin Schroeder、Sengodagounder Muthusamy、Andreas Kirschfeld、Wilhelm Kappert、Roland Boese、Elfi Kraka、Carlos Sosa、Dieter Cremer

  DOI：10.1021/ja964280n

  日期：1997.8.1

  The preparative scale synthesis of dimesityldioxirane (5) via oxidation of dimesitylcarbene (6) is described. The dioxirane was obtained as colorless crystalline material, completely stable at -20 degrees C and characterized by spectroscopic methods, X-ray crystallography, and DFT calculations (B3LYP/6-31G(d)). The molecule shows approximately local C-2 symmetry with the mesityl rings twisted by ca. 60 degrees. The experimental structural parameters, e.g., the O-O distance of 1.503 Angstrom, are in good agreement with the theoretical values. The relief of steric strain caused by the mesityl groups is discussed in terms of the geometric distortion of the three-membered ring and the mesityl groups. Conformational features of 5 in solution are nicely reflected by measured and calculated (SOS-DFPT) NMR chemical shifts.
• Notes- Mesityl Mesitoate
  作者：G Theissen、W Farr

  DOI：10.1021/jo01086a602

  日期：1959.4
• KIM, SUNGGAK;LEE, JAE, IN, J. ORG. CHEM., 1984, 49, N 10, 1712-1716
  作者：KIM, SUNGGAK、LEE, JAE, IN

  DOI：——

  日期：——