pentan-3-one semicarbazone | 623-14-3

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: pentan-3-one semicarbazone
• 英文别名: 3-pentanone semicarbazone；Pentan-3-on-semicarbazon；Diaethylketon-semicarbazon；Pentanon-(3)-semicarbazon；3-Semicarbazono-pentan；Diethylketon-semicarbazon；3-Pentanone, semicarbazone；(pentan-3-ylideneamino)urea
• CAS: 623-14-3
• 化学式: C₆H₁₃N₃O
• mdl: MFCD19595705
• 分子量: 143.189
• InChiKey: ATROUMKMMZKREN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.1
• 重原子数：
  10
• 可旋转键数：
  3
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.666
• 拓扑面积：
  67.5
• 氢给体数：
  2
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  pentan-3-one semicarbazone 在 dimethylammonium chlorochromate 、 silica gel 作用下， 以 乙醚 、 二氯甲烷 为溶剂， 反应 0.5h， 生成 3-戊酮
  参考文献：
  名称：

  用于从肟、缩氨基脲、4-苯基缩氨基脲和对硝基苯腙中再生羰基化合物的高效、选择性和廉价的负载型氧化剂

  摘要：

  摘要 吸附在硅胶上的氯铬酸二甲基铵 (DMCC/SiO2) 可以在温和和非水条件下以良好的收率从肟、缩氨基脲、4-苯基缩氨基脲和对硝基苯腙中再生羰基化合物。

  DOI：

  10.1080/00397910008087230
• 作为产物：
  描述：

  3-戊酮 生成 pentan-3-one semicarbazone
  参考文献：
  名称：

  The magnetic susceptibility of some semicarbazones, oximes and 2:4-dinitrophenylhydrazones

  摘要：

  DOI：

  10.1039/tf9595501689

文献信息

• Investigating the synergism of some hydrazinecarboxamides and iodide ions as corrosion inhibitor formulations for mild steel in hydrochloric Acid: Experimental and computational studies
  作者：Lukman O. Olasunkanmi、Nancy I. Aniki、Abolanle S. Adekunle、Lateefa M. Durosinmi、Solomon S. Durodola、Olaide O.Wahab、Eno E. Ebenso

  DOI：10.1016/j.molliq.2021.117600

  日期：2021.12

  Schiff bases-iodide ions interactions were generally greater than 1 and a strong H---I bond of ca. 2.3 Å length was observed in what appeared to be first time theoretical modelling of inhibitor-iodide ion synergistic interactions. DFT derived reactivity indices of protonated Schiff bases molecules correlated with the observed strengths of corrosion inhibition. Monte Carlo simulations study also confirmed

  测试了三种肼甲酰胺，即 2-亚环己基肼甲酰胺 (SCYHEX)、2-(戊-3-亚基)肼甲酰胺 (SP3ONE) 和 2-(戊-2-亚基)肼甲酰胺 (SP2ONE) 作为低碳钢的酸腐蚀抑制剂。不加和加碘离子。配制的抑制剂溶液显示出优异的腐蚀抑制效率，因为它们在没有 KI 添加剂的情况下将钢抑制到 82%，而在使用 KI 添加剂的情况下抑制高达 97%。从极化测量记录的腐蚀电位的变化是阳极的，相对于未抑制的电解质，范围从 25 mV 到 55 mV（无 KI），这表明希夫碱是混合型腐蚀抑制剂，对钢的阳极溶解有显着影响。交流阻抗测量表明，抑制剂吸附在钢/电解质界面上，与空白相比，含抑制剂溶液的电荷转移电阻增加了 5 倍以上，双电层电容等效降低。理论密度泛函理论 (DFT) 计算表明，席夫碱分子与 Fe 之间可能存在共价相互作用，其中 Fe---N 和 Fe---C 键长范围为 1.87 Å 至 1
• Interrupted Dance of Five Heteroatoms: Reinventing Ozonolysis to Make Geminal Alkoxyhydroperoxides from C═N Bonds
  作者：Ivan A. Yaremenko、Dmitri I. Fomenkov、Roman A. Budekhin、Peter S. Radulov、Michael G. Medvedev、Nikolai V. Krivoshchapov、Liang-Nian He、Igor V. Alabugin、Alexander O. Terent’ev

  DOI：10.1021/acs.joc.4c00233

  日期：2024.4.19

  Four heteroatoms dance in the cascade of four pericyclic reactions initiated by ozonolysis of C═N bonds. Switching from imines to semicarbazones introduces the fifth heteroatom that slows this dance, delays reaching the thermodynamically favorable escape path, and allows efficient interception of carbonyl oxides (Criegee intermediates, CIs) by an external nucleophile. The new three-component reaction

  四个杂原子在由 C=N 键臭氧分解引发的四个周环反应的级联中起舞。从亚胺切换到缩氨基脲引入了第五个杂原子，它减缓了这种舞蹈，延迟了到达热力学上有利的逃逸路径，并允许外部亲核试剂有效拦截羰基氧化物（Criegee中间体，CI）。醇、臭氧和肟/缩氨基脲的新型三组分反应极大地促进了单过氧缩醛（烷氧基氢过氧化物）的合成。
• The Cleavage of p-Nitrophenylhydrazones and Semicarbazones with Ammonium Chlorochromate Adsorbed on Alumina Under Non-Aqueous Conditions
  作者：Gui-Sheng Zhang、Hui Gong、De-Hong Yang、Mi-Feng Chen

  DOI：10.1080/00397919908086086

  日期：1999.4

  Deprotection of p-nitrophenylhydrazones and semicarbazones to their parent aldehydes and ketones in good yields has been carried out by using ammonium chlorochromate adsorbed on alumina under mild conditions.
• Methylammonium Chlorochromate Adsorbed on Silica Gel for Regeneration of Carbonyl Compounds from their Nitrogen-Containing Derivatives Under Mild and Non-Aqueous Conditions
  作者：Gui-Sheng Zhang、Bing Chai

  DOI：10.1080/00397910008087414

  日期：2000.7

  Oximes, p-nitrophenylhydrazones, 4-phenylsemicarbazones and semicarbazones are converted to their corresponding carbonyl compounds in good yields using methylammonium chlorochromate adsorbed on silica gel(MCC/SiO2) under mild and non-aqueous conditions.
• Trimethylammonium Chlorochromate Adsorbed on Alumina: An Efficient and Convenient Reagent for the Oxidative Cleavage of 4-Phenylsemicarbazones and Semicarbazones to Their Parent Carbonyl Compounds
  作者：Hui Gong、Gui-Sheng Zhang

  DOI：10.1080/00397919908086418

  日期：1999.8.1

  Deprotection of 4-phenylsemicarbazones and semicarbazones to their parent aldehydes and ketones in high yields has been carried out by using trimethylammonium chlorochromate adsorbed on alumina as selective oxidant under mild conditions.