isobutyroxy radical | 54388-94-2

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: isobutyroxy radical
• 英文别名: i-butyrate radical
• CAS: 54388-94-2
• 化学式: C₄H₇O₂
• 分子量: 87.0984
• InChiKey: YSRNIQSBBAUXOX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.6
• 重原子数：
  6.0
• 可旋转键数：
  1.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.75
• 拓扑面积：
  36.97
• 氢给体数：
  0.0
• 氢受体数：
  1.0

反应信息

• 作为反应物：
  描述：

  (Z)-N-benzylidene-2-methylpropan-2-amine oxide 、 isobutyroxy radical 以 苯 为溶剂， 反应 0.05h， 生成
  参考文献：
  名称：

  Abe, Yukino; Seno, Shin-ya; Sakakibara, Kazuhisa, Journal of the Chemical Society. Perkin transactions II, 1991, # 6, p. 897 - 903

  摘要：

  DOI：
• 作为产物：
  描述：

  bromo isobutyrate 在 溴 作用下， 以 一氟三氯甲烷 为溶剂， 反应 0.25h， 生成 isobutyroxy radical
  参考文献：
  名称：

  Pivaloxy decarboxylates less rapidly than propionoxy: steric retardation of the decarboxylation of aliphatic carboxylate radicals

  摘要：

  DOI：

  10.1021/ja00380a038

文献信息

• Kinetics of the (CH3)2CHCO and (CH3)3CCO radical decomposition: temperature and pressure dependences
  作者：Alexandre Tomas、Eric Villenave、Robert Lesclaux

  DOI：10.1039/a909377j

  日期：——

  Flash photolysis coupled to UV absorption spectrometry was used for a relative measurement of the (CH3)2CHCO and (CH3)3CCO radical decomposition rate constants. The reference reaction was the association reaction of (CH3)2CHCO and (CH3)3CCO with O2, for which the same rate constant as that of the CH3CO+O2 reaction was assumed: k2=3.2×10−12 cm3 molecule−1 s−1 (R. Atkinson, D. L. Baulch, R.A. Cox, R

  闪光光解耦合紫外吸收光谱法用于 (CH3)2CHCO 和 (CH3)3CCO 自由基分解速率常数的相对测量。参考反应是 (CH3)2CHCO 和 (CH3)3CCO 与 O2 的缔合反应，假设与 CH3CO+O2 反应的速率常数相同：k2=3.2×10-12 cm3 分子-1 s- 1 (R. Atkinson, DL Baulch, RA Cox, RF Jr. Hampson, JA Kerr, MJ Rossi 和 J. Troe, J. Phys. Chem. Ref. Data, 1999, 28, 191)，与温度无关。在大气压（N2+O2）下得到的分解速率表达式为 k[(CH3)2CHCO]=3.8×10(12±1) exp[−(5970±600) K/T] s−1 (413 K
• Self-reaction kinetics of the (CH3)2CHC(O)O2 and (CH3)3CC(O)O2 acylperoxy radicals between 275 and 363 K
  作者：Alexandre Tomas、Robert Lesclaux

  DOI：10.1016/s0009-2614(00)00141-x

  日期：2000.3

  The self-reaction rate constants of the (CH3)(2)CHC(O)O-2 and (CH3)(3)CC(O)O-2 acylperoxy radicals were determined by flash photolysis from 275 to 363 K yielding: k((CH3)(2)CHC(O)O-2) = (9.15 +/- 1.1) X 10(-13) exp[(821 +/- 39)K/T] and k((CH3)(3)CC(O)O-2) = (2.0 +/- 0.5) X 10(-12) exp[(586 +/- 70)K/T] cm(3) molecule(-1) s(-1), corresponding to (1.44 +/- 0.11) X 10(-11) and (1.43 +/- 0.11) X 10(-11) cm(3) molecule(-1) s(-1) at 298 K, respectively (global uncertainty of approximate to 30%). These values are very close to that recommended for CH3C(O)O-2. In addition, the room temperature rate constants of the cross-reactions (CH3)(2)CHC(O)O-2 + (CH3)(2)CHO2 and (CH3)(3)CC(O)O-2 + (CH3)(3)CO2 were estimated at (1.0 +/- 0.5) X 10(-11) and (1.25 +/- 0.5) X 10(-11) cm(3) molecule(-1) s(-1), respectively, also similar to those of the CH3C(O)O-2 radical cross-reactions. (C) 2000 Elsevier Science B.V. All rights reserved.
• Abe, Yukino; Seno, Shin-ya; Sakakibara, Kazuhisa, Journal of the Chemical Society. Perkin transactions II, 1991, # 6, p. 897 - 903
  作者：Abe, Yukino、Seno, Shin-ya、Sakakibara, Kazuhisa、Hirota, Minoru

  DOI：——

  日期：——
• Pivaloxy decarboxylates less rapidly than propionoxy: steric retardation of the decarboxylation of aliphatic carboxylate radicals
  作者：Donald D. May、Philip S. Skell

  DOI：10.1021/ja00380a038

  日期：1982.8