allyl-1-d2 methyl ether | 78638-93-4

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: allyl-1-d2 methyl ether
• CAS: 78638-93-4
• 化学式: C₄H₈O
• 分子量: 74.091
• InChiKey: FASUFOTUSHAIHG-APZFVMQVSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.82
• 重原子数：
  5.0
• 可旋转键数：
  2.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  9.23
• 氢给体数：
  0.0
• 氢受体数：
  1.0

反应信息

• 作为产物：
  描述：

  1,1-二氘代-2-丙烯醇 、 碘甲烷 在 sodium hydride 作用下， 以 paraffin 为溶剂， 生成 allyl-1-d2 methyl ether
  参考文献：
  名称：

  烯丙基甲基醚（3-甲氧基-1-丙烯）、CH2CHCH2OCH3 和一些同位素标记的类似物的拉曼光谱研究

  摘要：

  摘要 获得了烯丙基甲基醚、CH 2 CHCH 2 OCH 3 、三种氘代衍生物和一种13 C衍生物的傅里叶变换拉曼光谱。氘化和质子化化合物的光谱与极化数据的比较使得能够对碳氢模式进行完整的振动分配，并且 13 C 数据已经确定了 CO 和 CC 键的一些骨架模式。由于从氘代化合物中获得的数据，特别是对一些初步建议进行了修订，以对生物学感兴趣的分子进行暂定文献分配。在其他情况下，已确认现有分配。

  DOI：

  10.1016/0022-2860(95)08852-m

文献信息

• Unimolecular reactions of ionized methyl allyl ether
  作者：Richard D. Bowen、Andrew D. Wright、Peter J. Derrick

  DOI：10.1002/oms.1210270812

  日期：1992.8

  AbstractThe fragmentation of CH2CHCH2OCH3+· cation‐radicals has been investigated by means of 2H‐ and 13C‐labelling experiments and by analysis of collision‐induced dissociation spectra. Metastable C4H8O+· species decompose via one of three main channels which involve loss of (a) a hydrogen atom, (b) a methyl radical or (c) a formaldehyde molecule. Extensive, but not complete, exchange of the hydrogen and deuterium atoms in specifically labelled C4H8‐nDnO+· analogues precedes each of the three fragmentation pathways. The role of distonic ions in the rearrangement steps which bring about hydrogen exchange is discussed. The influence of isotope effects on the relative rates of the major reactions and the associated kinetic energy releases is examined. Only loss of a hydrogen atom is subject to a substantial isotope effect. Elimination of a methyl radical releases a large amount of kinetic energy, as is shown by the broad and dish‐topped appearance of the corresponding metastable peak (T1/2 ≈ 42 kJ mol−1). The carbon atom of the original methoxy group is specifically expelled in this process. Both the large T1/2 value and the unusual site selectivity are atypical of methyl and other alkyl radical losses from ionized alkenyl methyl ethers. The carbon atom of the methoxy group also participates specifically in formaldehyde elimination, but the two hydrogen atoms are not always selected from the three contained in the initial methoxy group. The implications of these labelling results for the synchronicity of concert of formaldehyde loss, which can be formu lated as a pericyclic process, is analysed.
• Raman spectroscopic study of allyl methyl ether (3-methoxy-1-propene), CH2CHCH2OCH3, and some isotopically labelled analogues
  作者：R.D. Bowen、H.G.M. Edwards、D.W. Farwell

  DOI：10.1016/0022-2860(95)08852-m

  日期：1995.6

  Abstract Fourier-transform Raman spectra of allyl methyl ether, CH 2 CHCH 2 OCH 3 , three deuterated derivatives and one 13 C derivative have been obtained. Comparison of the spectra of the deuterated and protiated compounds in conjunction with polarization data has enabled full vibrational assignments to be made for the carbon-hydrogen modes and the 13 C data have identified some skeletal modes of

  摘要 获得了烯丙基甲基醚、CH 2 CHCH 2 OCH 3 、三种氘代衍生物和一种13 C衍生物的傅里叶变换拉曼光谱。氘化和质子化化合物的光谱与极化数据的比较使得能够对碳氢模式进行完整的振动分配，并且 13 C 数据已经确定了 CO 和 CC 键的一些骨架模式。由于从氘代化合物中获得的数据，特别是对一些初步建议进行了修订，以对生物学感兴趣的分子进行暂定文献分配。在其他情况下，已确认现有分配。