2,3,5,6-tetramethyl-isobutyrophenone | 778-40-5

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 2,3,5,6-tetramethyl-isobutyrophenone
• 英文别名: 2-Methyl-1-(2,3,5,6-tetramethyl-phenyl)-propan-1-on；2-methyl-1-(2,3,5,6-tetramethyl-phenyl)-propan-1-one；Propiophenone, 2,2',3',5',6'-pentamethyl-；2-methyl-1-(2,3,5,6-tetramethylphenyl)propan-1-one
• CAS: 778-40-5
• 化学式: C₁₄H₂₀O
• 分子量: 204.312
• InChiKey: YKRDIDRSBAFSHF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.1
• 重原子数：
  15
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  17.1
• 氢给体数：
  0
• 氢受体数：
  1

反应信息

• 作为反应物：
  描述：

  2,3,5,6-tetramethyl-isobutyrophenone 、 丙酰氯 在 bismuth(III) chloride 作用下， 以 四氯化碳 为溶剂， 反应 6.0h， 以80%的产率得到3-(1-Chloro-2-methyl-propenyl)-1,2,4,5-tetramethyl-benzene
  参考文献：
  名称：

  一种高效的铋（III）1,1- Diarylalkenes的氯化物催化合成经由酰基氯或氯乙烯与芳烃的Friedel-Crafts反应

  摘要：

  在催化量的氯化铋（III）的存在下，酰氯或氯乙烯与芳烃的反应可提供1,1-二芳基烯烃，分离产率为25-82％。在酰氯与芳烃反应的情况下，该程序包括最初的Friedel-Crafts酰化反应，随后形成的氯乙烯和最终的另一个芳烃分子与氯乙烯的Friedel-Crafts型乙烯基化反应。本文报道了路易斯酸催化的氯乙烯CCl键的首次裂解及其在多取代烯烃合成中的应用。

  DOI：

  10.1002/adsc.200606157
• 作为产物：
  描述：

  1,2,4,5-四甲苯 、 异丁酰氯 生成 2,3,5,6-tetramethyl-isobutyrophenone
  参考文献：
  名称：

  13C NMR 研究：第四部分。一些烷基苯基酮的碳 13 核磁共振谱

  摘要：

  已确定 21 种取代烷基苯基酮 (ArCOR) 的 15.1 Mc/s 13C nmr 光谱并测量了 13C 化学位移。这组化合物包括乙基、异丙基和叔丁基苯基酮系列的实例。分析化学位移随结构的变化，并与取代苯乙酮的结果进行比较。详细讨论了通过 13C 数据对这些化​​合物中缀合的空间抑制的研究。还确定了一些甲基芳基酮的乙酰碳参数，以检查该基团的取向对多环芳族骨架的影响。

  DOI：

  10.1139/v65-065

文献信息

• Arthropod repellent pharmacophore models, compounds identified as fitting the pharmacophore models, and methods of making and using thereof
  申请人：Gupta K. Raj

  公开号：US20050100575A1

  公开（公告）日：2005-05-12

  Disclosed herein is a pharmacophore model for arthropod repellent activity and methods of making and using thereof. The pharmacophore comprises two hydrophobic aliphatic functions, one aromatic function and one hydrogen bond acceptor function. The pharmacophore model was made using a test set of arthropod repellent compounds. Also disclosed are arthropod repellent compounds identified by screening databases with the pharmacophore model. Also disclosed are methods of repelling arthropods from a surface or area. Compositions and formulations comprising the compounds of the present invention as well as objects having the compounds of the present invention are disclosed.

  本文揭示了一种节肢动物驱避剂活性的药效团模型以及其制备和使用方法。该药效团包括两个疏水脂肪族功能、一个芳香族功能和一个氢键受体功能。该药效团模型是使用一组节肢动物驱避剂化合物进行制作的。还揭示了通过使用该药效团模型筛选数据库而确定的节肢动物驱避剂化合物。还揭示了从表面或区域驱避节肢动物的方法。揭示了包含本发明化合物的组合物和配方以及具有本发明化合物的物体。
• ARTHROPOD REPELLENT PHARMACOPHORE MODELS, COMPOUNDS IDENTIFIED AS FITTING THE PHARMACOPHORE MODELS, AND METHODS OF MAKING AND USING THEREOF
  申请人：United States Army Medical Research and Materiel Command

  公开号：EP1689229A1

  公开（公告）日：2006-08-16
• Arthropod Repellent Pharmacophore Models, Compounds Identified as Fitting the Pharmacophore Models, and Methods of Making and Using Thereof
  申请人：Gupta Raj K

  公开号：US20090196838A1

  公开（公告）日：2009-08-06

  Disclosed herein is a pharmacophore model for arthropod repellent activity and methods of making and using thereof. The pharmacophore comprises two hydrophobic aliphatic functions, one aromatic function and one hydrogen bond acceptor function. The pharmacophore model was made using a test set of arthropod repellent compounds. Also disclosed are arthropod repellent compounds identified by screening databases with the pharmacophore model. Also disclosed are methods of repelling arthropods from a surface or area. Compositions and formulations comprising the compounds of the present invention as well as objects having the compounds of the present invention are disclosed.
• US7498331B2
  申请人：——

  公开号：US7498331B2

  公开（公告）日：2009-03-03
• [EN] ARTHROPOD REPELLENT PHARMACOPHORE MODELS, COMPOUNDS IDENTIFIED AS FITTING THE PHARMACOPHORE MODELS, AND METHODS OF MAKING AND USING THEREOF<br/>[FR] MODELES PHARMACOPHORES DE REPULSION DES ARTHROPODES, COMPOSES IDENTIFIES COMME LUTTANT CONTRE CES MODELES PHARMACOPHORES, ET LEURS PROCEDES DE PREPARATION ET D'UTILISATION
  申请人：US ARMY MED RES MAT COMMAND

  公开号：WO2005046329A1

  公开（公告）日：2005-05-26

  Disclosed herein is a pharmacophore model for arthropod repellent activity and methods of making and using thereof. The pharmacophore comprises two hydrophobic aliphatic functions, one aromatic function and one hydrogen bond acceptor function. The pharmacophore model was made using a test set of arthropod repellent compounds. Also disclosed are arthropod repellent compounds identified by screening databases with the pharmacophore model. Also disclosed are methods of repelling arthropods from a surface or area. Compositions and formulations comprising the compounds of the present invention as well as objects having the compounds of the present invention are disclosed.

表征谱图