1-methyl-butyl | 2492-34-4

• 分子结构分类: 有机化合物 - 碳氢化合物 - 饱和烃
• 英文名称: 1-methyl-butyl
• 英文别名: 2-Pentylradikal；Pentyl-2-Radikal；2-Pentyl radical
• CAS: 2492-34-4
• 化学式: C₅H₁₁
• 分子量: 71.1423
• InChiKey: HAMMRVGIRNLATI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.4
• 重原子数：
  5
• 可旋转键数：
  2
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.8
• 拓扑面积：
  0
• 氢给体数：
  0
• 氢受体数：
  0

反应信息

• 作为反应物：
  描述：

  1-methyl-butyl 、 丙烯酸甲酯（MA） 以 正庚烷 为溶剂， 生成
  参考文献：
  名称：

  影响自由基加入烯烃速率的因素使用持久性氨氧基法测定绝对速率系数

  摘要：

  烷基自由基与持久性氨氧基自由基 1,1,3,3-四甲基异吲哚啉-N-氧基 (1) 的偶联速率已被用作动力学探针，以确定烷基自由基添加到丙烯酸甲酯的绝对速率系数。根据攻击自由基的结构和官能化对添加速率的作用讨论结果，特别是当它们影响空间、极性和焓因子时。氨酰方法与其他确定自由基添加速率系数的方法进行了比较。

  DOI：

  10.1021/ja025730g
• 作为产物：
  描述：

  正戊烷 生成 1-methyl-butyl
  参考文献：
  名称：

  A study of alkyl radicals in the matrix of polycrystallinen-alkane γ-irradiated at 77 K

  摘要：

  (T)he composition of alkyl radicals (AR) formed by gamma-radiolysis ( T = 77 K) of polycrystalline n-alkanes with different lengths of the carbon chain (C(5), C(7), C(10), C(11), and C(18)) and their polymeric analog (polyethylene) was estimated from the ESR spectra. The ESR spectra of the irradiated n-alkanes are superpositions of the signals from the (H3CCHCH2similar to)-H-. and similar to (CH2CHCH2similar to)-H-. radicals, whose HFS constants with alpha and beta protons as well as the equilibrium conformation are independent of the chain length of the n-alkane molecule. A dependence of the concentration of the radicals on the chain length of n-alkane was found. The absence of the similar to (CH2CH2)-H-. radicals that may arise upon H atom elimination from the Me fragments of the n-alkane molecules is most likely related to the transfer of excitation energy from the Me group to the neighboring methylene fragment and the transformation of the similar to (CH2CH2)-H-. radicals into (H3CCHCH2similar to)-H-. radicals. With account for this, the concentrations of the AR formed were suggested to be proportional to the number of H atoms at the corresponding C atom.

  DOI：

  10.1007/bf02494889

文献信息

• Rapid and selective spiro-cyclisations of O-centred radicals onto aromatic acceptors
  作者：Roy T. McBurney、Annika Eisenschmidt、Alexandra M. Z. Slawin、John C. Walton

  DOI：10.1039/c3sc50500f

  日期：——

  spectroscopy showed they ring closed exclusively by spiro-cyclisation onto the ipso-C-atoms of the aromatic rings. β-Scission of the alkoxycarbonyloxyls to CO2 and benzyloxyl radicals increasingly competed and became dominant above 270 K. The first rate parameters for spiro-cyclisations of O-centred radicals onto aromatics were obtained by the steady-state kinetic EPR method. Pentafluoro-substitution of the ring

  通过苄基肟碳酸酯的敏化光解产生取代的苄氧基羰基氧基。EPR光谱表明它们响仅通过关闭螺-cyclisation到本位芳环的-C-原子。在270 K以上，烷氧基羰基氧基与CO 2和苄氧基自由基的β断裂竞争越来越激烈，并逐渐占主导地位。通过稳态动力学EPR方法获得O中心自由基向芳族化合物的螺环化的第一速率参数。环的五氟取代大大降低了螺环化率。螺旋的激活壁垒DFT计算得出的环化数约为替代邻环化数的一半。对TS结构的考虑表明，螺环封闭期间，氧SOMO与芳族π系统更好的重叠导致螺环取代邻环化。
• Reactions of Atomic Oxygen (3P) with Selected Alkanes
  作者：Akira Miyoshi、Kentaro Tsuchiya、Noboru Yamauchi、Hiroyuki Matsui

  DOI：10.1021/j100095a031

  日期：1994.11

  Rate constants for the reactions of atomic oxygen (P-3) With selected alkanes (C-2-C-6 Straight chain alkanes, C-C6H12, neo-C5H12, and i-C4H10) have been determined directly by a laser photolysis-shock tube-atomic resonance absorption method at high temperatures (850-1250 K). For n-C6H14 and c-C6H12, rate constants have been also determined at lower temperatures (296-400 K) by a laser photolysis-vacuum ultraviolet laser-induced fluorescence method. Present results agree with the TST calculation by Cohen and Westberg [Int. J. Chem. Kinet. 1986, 18, 99] within experimental error limits except for O + c-C6H12 and O + neo-C5H12. The group additivity of the rate constants for different C-H bonds (primary, secondary, and tertiary) is examined and neo-C5H12 and c-C6H12 are found to be good representatives of primary and secondary C-H bonds, respectively, for C-4 and larger alkanes. A trial is made to investigate the J dependence of reactivity of atomic oxygen (P-3(J)) With c-C6H12 to examine the adiabatic correlation of reactants and products. No evidence for such J dependence can be observed due to the rapid relaxation among the spin-orbit components. Rate constants for the intratriplet relaxation processes are evaluated for He as a collision partner.
• The dynamics of hydrogen abstraction reactions: Crossed-beam reaction Cl+n-C5H12→C5H11+HCl
  作者：Naoki Hemmi、Arthur G. Suits

  DOI：10.1063/1.476523

  日期：1998.10

  We present a crossed molecular beam study of the dynamics of the metathesis reaction Cl+n-C5H12→HCl+C5H11 at a collision energy of 16.8 kcal/mol. The experiments were conducted on the Chemical Dynamics Beamline at the Advanced Light Source, using tunable undulator radiation to effect soft ionization of the pentyl radical product. Laboratory angular distributions and time-of-flight spectra at many laboratory angles were used to obtain the center-of-mass translational energy and angular distributions. These distributions were found to be strongly coupled, with the forward scattered pentyl radical formed extremely cold, while the backscattered radicals were formed leaving nearly 15 kcal/mol in internal energy in the products. These results are contrasted with recent studies on the analogous reaction with propane, suggesting in this case direct involvement of the carbon skeleton in the collision process.
• Factors Affecting the Rates of Addition of Free Radicals to AlkenesDetermination of Absolute Rate Coefficients Using the Persistent Aminoxyl Method
  作者：Athelstan L. J. Beckwith、James S. Poole

  DOI：10.1021/ja025730g

  日期：2002.8.1

  The rate of coupling of alkyl radicals with the persistent aminoxyl radical 1,1,3,3-tetramethylisoindolin-N-oxyl (1) has been used as a kinetic probe to determine absolute rate coefficients for the addition of alkyl radicals to methyl acrylate. The results are discussed in terms of the role of the structure and functionalization of the attacking radical on the rates of addition, particularly as they

  烷基自由基与持久性氨氧基自由基 1,1,3,3-四甲基异吲哚啉-N-氧基 (1) 的偶联速率已被用作动力学探针，以确定烷基自由基添加到丙烯酸甲酯的绝对速率系数。根据攻击自由基的结构和官能化对添加速率的作用讨论结果，特别是当它们影响空间、极性和焓因子时。氨酰方法与其他确定自由基添加速率系数的方法进行了比较。
• A study of alkyl radicals in the matrix of polycrystallinen-alkane γ-irradiated at 77 K
  作者：S. R. Allayarov、I. M. Barkalov

  DOI：10.1007/bf02494889

  日期：2000.6

  (T)he composition of alkyl radicals (AR) formed by gamma-radiolysis ( T = 77 K) of polycrystalline n-alkanes with different lengths of the carbon chain (C(5), C(7), C(10), C(11), and C(18)) and their polymeric analog (polyethylene) was estimated from the ESR spectra. The ESR spectra of the irradiated n-alkanes are superpositions of the signals from the (H3CCHCH2similar to)-H-. and similar to (CH2CHCH2similar to)-H-. radicals, whose HFS constants with alpha and beta protons as well as the equilibrium conformation are independent of the chain length of the n-alkane molecule. A dependence of the concentration of the radicals on the chain length of n-alkane was found. The absence of the similar to (CH2CH2)-H-. radicals that may arise upon H atom elimination from the Me fragments of the n-alkane molecules is most likely related to the transfer of excitation energy from the Me group to the neighboring methylene fragment and the transformation of the similar to (CH2CH2)-H-. radicals into (H3CCHCH2similar to)-H-. radicals. With account for this, the concentrations of the AR formed were suggested to be proportional to the number of H atoms at the corresponding C atom.