2-苯甲酰基丁醛 | 10327-01-2

• 分子结构分类: 有机化合物 - 有机氧化合物
• 中文名称: 2-苯甲酰基丁醛
• 英文名称: α-Formyl-butyrophenon
• 英文别名: 2-benzoyl-butyraldehyde；α-Benzoyl-butyraldehyd；α.γ-Dioxo-β-aethyl-α-phenyl-propan；1¹.1²¹-Dioxo-1-(1²-metho-butyl)-benzol；α-ethyl-β-oxo-benzenepropanal；2-Benzoylbutanal
• CAS: 10327-01-2
• 化学式: C₁₁H₁₂O₂
• 分子量: 176.215
• InChiKey: MBDKAMJVXMNMQH-UHFFFAOYSA-N

物化性质

• 熔点：
  96-97 °C
• 沸点：
  283.0±23.0 °C(Predicted)
• 密度：
  1.047±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.2
• 重原子数：
  13
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.27
• 拓扑面积：
  34.1
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 海关编码：
  2914399090

反应信息

• 作为反应物：
  描述：

  2-苯甲酰基丁醛 在 盐酸 、 乙醇 、 羟胺 作用下， 生成 4-ethyl-5-phenyl-isoxazole
  参考文献：
  名称：

  Takagi; Yasuda, Yakugaku Zasshi/Journal of the Pharmaceutical Society of Japan, 1959, vol. 79, p. 467,469

  摘要：

  DOI：
• 作为产物：
  描述：

  2,3-epoxy-2-ethyl-1-phenyl-1-propanone 在 三氟化硼 作用下， 生成 2-苯甲酰基丁醛
  参考文献：
  名称：

  The Rearrangement of α,β-Epoxy Ketones. VI. 1,1-Disubstituted Ethylene Oxides

  摘要：

  DOI：

  10.1021/ja01567a037

文献信息

• Organic fluorine compounds. Part XL. Further reactions of diethyl fluoro-oxaloacetate with aldehydes
  作者：Ernst D. Bergmann、Israel Shahak、Etan Sal'i、Zeev Aizenshtat

  DOI：10.1039/j39680001232

  日期：——

  The scope of the synthesis of α-fluoro-unsaturated acids from aliphatic and aromatic aldehydes and diethyl fluoro-oxaloacetate has been studied. α-Formyl derivatives of ketones and esters react in their aldehydic forms. 2-Fluoro-3-(2-thienyl)acrylic acid could be nitrated, probably in the 5-position of the thiophen ring. 2-Fluoro-3-(1-naphthyl)acrylic acid cyclized to 2-fluoro-4,5-benzinden-1-one (VIII)

  研究了由脂族和芳族醛与氟乙二氧乙酸二乙酯合成α-氟不饱和酸的范围。酮和酯的α-甲酰基衍生物以醛形式反应。2-氟-3-（2-噻吩基）丙烯酸可能被硝化，可能在噻吩环的5位。2-氟-3-（1-萘基）丙烯酸环化成2-氟-4,5-苯并茚-1-酮（VIII）。
• SUBSTITUTED METHYL PYRAZOLOPYRIMIDINONE AND METHYL IMIDAZOPYRAZINONE COMPOUNDS AS PDE1 INHIBITORS
  申请人：Dart NeuroScience, LLC

  公开号：US20190177327A1

  公开（公告）日：2019-06-13

  A chemical entity of Formula (I) or Formula (II): wherein R a , R b , R e , and R f have any of the values described herein, and compositions comprising such chemical entities; methods of making them; and their use in a wide range of methods, including metabolic and reaction kinetic studies; detection and imaging techniques; radioactive treatments; modulating and treating disorders mediated by PDE1 activity or dopaminergic signaling; treating neurological disorders, CNS disorders, dementia, neurodegenerative diseases, and trauma-dependent losses of function; treating stroke, including cognitive and motor deficits during stroke rehabilitation; facilitating neuroprotection and neurorecovery; enhancing the efficiency of cognitive and motor training, including animal skill training protocols; and treating peripheral disorders, including cardiovascular, renal, hematological, gastroenterological, liver, cancer, fertility, and metabolic disorders.

  化学实体的化学式（I）或化学式（II）：其中Ra、Rb、Re和Rf可以具有本文中描述的任何值，以及包含这种化学实体的组合物；制备它们的方法；以及它们在各种方法中的使用，包括代谢和反应动力学研究；检测和成像技术；放射性治疗；调节和治疗由PDE1活性或多巴胺信号传导介导的疾病；治疗神经系统疾病、中枢神经系统疾病、痴呆、神经退行性疾病以及依赖创伤的功能丧失；治疗中风，包括中风康复期间的认知和运动功能障碍；促进神经保护和神经恢复；增强认知和运动训练的效率，包括动物技能训练方案；以及治疗外周疾病，包括心血管、肾脏、血液、胃肠、肝脏、癌症、生育和代谢紊乱。
• Solvent isotope effect on the hydroxide-ion-catalyzed hydration of ketenes in aqueous solution
  作者：J. Andraos、Y. Chiang、S.J. Eustace、A.J. Kresge、S.W. Paine、V.V. Popik、K. Sung

  DOI：10.1139/cjc-77-4-459

  日期：——

  Five ketenes, phenyl(ethyl)ketene, phenyl(methylthio)ketene, diphenylketene, pentafluorophenylketene, and 1-naphthylketene, were generated flash photolytically and solvent isotope effects (H2O vs. D2O) on their hydroxide-ion-catalyzed hydration in aqueous solution were determined. The values obtained are all weakly inverse and closely similar (k(HO)/k(DO) = 0.76-0.97), as expected for these fast, hydroxide-ion-consuming reactions, known to proceed by nucleophilic attack of hydroxide on the ketene carbonyl group. The characteristic magnitude of these isotope effects should prove useful in identifying new examples of this reaction.
• Studies on Condensed Pyrimidine Systems. XIX. A New Synthesis of Pyrido [2,3-d] pyrimidines. The Condensation of 1,3-Diketones and 3-Ketoaldehydes with 4-Aminopyrimidines
  作者：Roland K. Robins、George H. Hitchings

  DOI：10.1021/ja01546a061

  日期：1958.7
• Bishop; Claisen; Sinclair, Justus Liebigs Annalen der Chemie, 1894, vol. 281, p. 398
  作者：Bishop、Claisen、Sinclair

  DOI：——

  日期：——