ethoxycarbenium ion | 51624-52-3

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: ethoxycarbenium ion
• 英文别名: ethoxycarbenium；ethyl-methylene-oxonium；ethoxymethylium；methoxyethane
• CAS: 51624-52-3
• 化学式: C₃H₇O
• 分子量: 59.088
• InChiKey: YIKRBAIIVVZRBF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.4
• 重原子数：
  4
• 可旋转键数：
  1
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  9.2
• 氢给体数：
  0
• 氢受体数：
  1

反应信息

• 作为反应物：
  描述：

  ethoxycarbenium ion 生成 O-甲基化乙醛
  参考文献：
  名称：

  SPLITTER J. S.; CALVIN M., J. AMER. CHEM. SOC., 1979, 101, NO 24, 7329-7332

  摘要：

  DOI：
• 作为产物：
  描述：

  protonated propanal 以 gas 为溶剂， 生成 ethoxycarbenium ion
  参考文献：
  名称：

  Gas-phase Unimolecular Reactivity of C3H7O+ Cations: a Combined Mass Spectrometric-Molecular Orbital Study

  摘要：

  The unimolecular dissociations of the two isomeric ions [CH3CH2CHOH](+) (1) and [CH3CH2OCH2](+) (2) were re-examined. Molecular orbital calculations conducted at the MP2/6-31G*//HF/6-31G*+ZPE level were used to characterize the corresponding potential energy profile, The experimental data were completed by a Fourier transform ion cyclotron resonance spectrometric investigation on the system [CH2H](+)+C2H4 and by a study of various metastable [C3H7O](+) ions, The isomerization pathway of lowest energy connecting 1 and 2 involves two ion-neutral complexes between protonated formaldehyde and ethene. The isomerization 1 reversible arrow 2 is typically a complex mediated reaction since the key step consists simply of the reorientation of the two partners [CH2OH](+) and C2H4 inside the ion-neutral cage. The model is demonstrated to account for the H-D exchange observed during the dissociation of variously deuterated species. (C) 1997 by John Wiley & Sons, Ltd.

  DOI：

  10.1002/(sici)1096-9888(199702)32:2<188::aid-jms464>3.0.co;2-g

文献信息

• Akhmatdinov, R. T.; Kantor, E. A.; Karakhanov, R. A., Journal of Organic Chemistry USSR (English Translation), 1981, vol. 17, # 3, p. 400 - 403
  作者：Akhmatdinov, R. T.、Kantor, E. A.、Karakhanov, R. A.、Rakhmankulov, D. L.

  DOI：——

  日期：——
• Chemistry and structure of the CH3O2+ product of the dioxygenyl ion-methane reaction
  作者：J. M. Van Doren、S. E. Barlow、C. H. DePuy、V. M. Bierbaum、I. Dotan、E. E. Ferguson

  DOI：10.1021/j100403a043

  日期：1986.6
• Alkyl-transfer reactions between protonated alcohols and ethers: gas-phase alkylation of formaldehyde
  作者：Zeev Karpas、Michael Meot-Ner

  DOI：10.1021/j100342a032

  日期：1989.3
• Akhmatdinov, R. T.; Kantor, E. A.; Imashev, U. B., Journal of Organic Chemistry USSR (English Translation), 1981, vol. 17, # 4, p. 626 - 630
  作者：Akhmatdinov, R. T.、Kantor, E. A.、Imashev, U. B.、Yasman, Ya. B.、Rakhmankulov, D. L.

  DOI：——

  日期：——
• SPLITTER J. S.; CALVIN M., J. AMER. CHEM. SOC., 1979, 101, NO 24, 7329-7332
  作者：SPLITTER J. S.、 CALVIN M.

  DOI：——

  日期：——