丙-1-酮 | 15843-24-0

• 分子结构分类: 有机化合物 - 有机氧化合物
• 中文名称: 丙-1-酮
• 英文名称: propionyl radical
• 英文别名: Propionyl-Radikal；1-Oxopropyl
• CAS: 15843-24-0
• 化学式: C₃H₅O
• 分子量: 57.0721
• InChiKey: UFUASNAHBMBJIX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.6
• 重原子数：
  4
• 可旋转键数：
  0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.67
• 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：

  丙-1-酮 在 氘代三正丁基锡 作用下， 以 正己烷 为溶剂， 生成 propanal-d₁
  参考文献：
  名称：

  Brown, Carl E.; Neville, Anthony G.; Rayner, David M., Australian Journal of Chemistry, 1995, vol. 48, # 2, p. 363 - 380

  摘要：

  DOI：
• 作为产物：
  描述：

  1-苯基-2-丁酮 以 正己烷 为溶剂， 生成 丙-1-酮
  参考文献：
  名称：

  Brown, Carl E.; Neville, Anthony G.; Rayner, David M., Australian Journal of Chemistry, 1995, vol. 48, # 2, p. 363 - 380

  摘要：

  DOI：

文献信息

• Kinetic Solvent Effects on Hydrogen Abstraction Reactions from Carbon by the Cumyloxyl Radical. The Importance of Solvent Hydrogen-Bond Interactions with the Substrate and the Abstracting Radical
  作者：Michela Salamone、Ilaria Giammarioli、Massimo Bietti

  DOI：10.1021/jo200660d

  日期：2011.6.3

  kinetic solvent effect for hydrogen atom abstraction reactions from hydrocarbons by alkoxyl radicals and indicates that strong HBD solvents influence the hydrogen abstraction reactivity of CumO•. With PA and DMPA a significant decrease in kH has been observed on going from benzene and PhCl to MeOH and TFE, indicative of hydrogen-bond interactions between the carbonyl lone pair and the solvent in the

  在不同的溶剂（苯，PhCl，MeCN，t- BuOH，MeOH中）进行了枯基氧基（CumO •）从丙醛（PA）和2,2-二甲基丙醛（DMPA）夺取氢原子反应的动力学研究。和TFE）。在MeCN中已经研究了苄氧基基团（BnO •）的相应反应。还已经在TFE溶液中研究了CumO •与1,4-环己二烯（CHD）的反应。使用CHD时，速率常数（k H）在从苯，PhCl和MeCN到TFE的过程中被观察到。这代表了对烃类通过烷氧基从氢原子提取反应中产生相当大的动力学溶剂作用的首次观察，并表明强HBD溶剂会影响CumO •的氢提取反应性。使用PA和DMPA时，从苯和PhCl到MeOH和TFE的k H显着降低，这表明在过渡态下，羰基孤对与溶剂之间的氢键相互作用。相似k H醛在MeOH和TFE中的反应所观察到的数值表明，后者溶剂与底物和处于过渡态的自由基之间存在差异的氢键相互作用。观察到的CumO •和BnO
• Photolysis of CH3C(O)CH3 (248 nm, 266 nm), CH3C(O)C2H5 (248 nm) and CH3C(O)Br (248 nm): pressure dependent quantum yields of CH3 formation
  作者：V. Khamaganov、R. Karunanandan、A. Rodriguez、J. N. Crowley

  DOI：10.1039/b701382e

  日期：——

  The formation of CH(3) in the 248 or 266 nm photolysis of acetone (CH(3)C(O)CH(3)), 2-butanone (methylethylketone, MEK, CH(3)C(O)C(2)H(5)) and acetyl bromide (CH(3)C(O)Br) was examined using the pulsed photolytic generation of the radical and its detection by transient absorption spectroscopy at 216.4 nm. Experiments were carried out at room temperature (298 +/- 3 K) and at pressures between approximately

  CH（3）在丙酮（CH（3）C（O）CH（3）），2-丁酮（甲基乙基酮，MEK，CH（3）C（O）C（2）的248或266 nm光解中的形成）H（5））和乙酰溴（CH（3）C（O）Br）使用自由基的脉冲光解生成法进行了检测，并通过216.4 nm处的瞬态吸收光谱法对其进行了检测。实验是在室温（298 +/- 3 K）和大约5到1500 Torr N（2）的压力下进行的。CH（3）形成的量子产率是在背对背实验中相对于CH（3）I光解在相同波长下得出的。对于在248 nm处的丙酮，CH（3）的产率在低压下（1.42 +/- 0.15外推至零压力）大于一，证实了CH（3）CO副产物的大部分可离解为CH （3）在这些条件下+ CO。在接近大气压的压力下，量子产率趋于统一，表明CH（3）CO自由基几乎完全碰撞弛豫。随压力增加CH（3）CO产率的测量结果证实了这一点。对比结果是在266 nm处获得的，
• Acyl radicals: the relationship between electron spin resonance spectra, structure, and stability in a family of σ-radicals
  作者：Alwyn G. Davies、Roger Sutcliffe

  DOI：10.1039/p29800000819

  日期：——

  and unsaturated acyl radicals, RĊO, have been generated in fluid solution, principally by the photolysis of di-t-butyl peroxide in the presence of the corresponding aldehyde. Most of the acyl radicals show well-resolved hyperfine splittings, and the values of a(Hβ) correlate with the n.m.r. coupling constants 3J(CHCHO) in the parent aldehyde. It is concluded that the acyl radicals and the corresponding

  在流体溶液中已经产生了一系列饱和和不饱和的酰基R 1 O，主要是通过在相应的醛存在下对二叔丁基过氧化物进行光解。大部分的酰基的显示良好分辨的超精细分裂，和的值一（H β）关联与NMR耦合常数3 Ĵ（C ħ Ç ħ O）在父醛。结论是，酰基和相应的醛具有相似的结构。
• Absolute rate constants for hydrogen abstraction from aldehydes and conformational studies of the corresponding aromatic acyl radicals
  作者：C. Chatgilialoglu、L. Lunazzi、D. Macciantelli、G. Placucci

  DOI：10.1021/ja00330a036

  日期：1984.9

  On mesure par des techniques de photolyse eclair laser les constantes de vitesse absolue des reactions de radicaux t-butoxyles avec des aldehydes organiques. Parametres d'Arrhenius. Les effets polaires sont tres importants pour determiner la reactivite des aldehydes vis-a-vis des radicaux t-butoxyles

  测量光解法的技术，光解法，激光法，常数法，绝对反应法，叔丁氧基化合物，醛类有机物。参数 d'Arrhenius。Les effets polaires sont tres importants 倾倒确定物 la reactive des aldehydes vis-a-vis des radicaux t-butoxyles
• Temperature-dependent rate coefficient measurements for the reaction of bromine atoms with a series of aldehydes
  作者：B. Ramacher、J. J. Orlando、G. S. Tyndall

  DOI：10.1002/1097-4601(2000)32:8<460::aid-kin2>3.0.co;2-p

  日期：——

  Relative rate coefficient data have been obtained for the reactions Br + RCHO --> RCO + HBr for a series of aldehydes: HCHO, reaction (1); CH3CHO, reaction (2); CH3CH2CHO, reaction (3); CH3CH2CH2CHO, reaction (4). Measurements were made over the temperature range 240-300 K in an environmental chamber/FTIR spectrometer system, using standard relative rate techniques. All measured rate coefficient ratios were found to be independent of temperature over the range studied (k(2)/k(1) = 3.60 +/- 0.29, k(3)/k(1) = 6.65 +/- 0.53, k(4)/k(1) = 8.62 +/- 0.69, and k(3)/k(2) = 1.80 +/- 0.14), implying that the activation barriers for all four reactions are essentially identical with the A-factors increasing with the size of the aldehyde. Relative rate coefficients for k(1) and k(2) agree well with currently recommended data at room temperature, but inconsistencies on the order of 20% arise at lower temperatures. The entire set of relative rate coefficient measurements is put on an absolute scale using a combination of currently recommended values for k(1) and k(2). The following expressions (all in units of cm(3) molecule(-1) s(-1)) are obtained: k(1) = (0.79 +/- 0.10) x 10(-11) exp(-580 +/- 200/T), k(2) = (2.7 +/- 0.4) x 10(-11) exp(-567 +/- 200/T), k(3) = (5.75 +/- 0.75) x 10(-11) exp(-610 +/- 200/T), k(4) = (5.75 +/- 0.75) x 10(-11) exp(-540 +/- 200/T), where uncertainties quoted for the A-factor reflect the uncertainty in the room temperature value. (C) 2000 John Wiley & Sons, Inc.