3-(ethyl-2,2,2-d₃)-2-pentanone-5,5,5-d₃ | 108802-98-8

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 3-(ethyl-2,2,2-d₃)-2-pentanone-5,5,5-d₃
• 英文别名: 5,5,5-trideuterio-3-(2,2,2-trideuterioethyl)pentan-2-one
• CAS: 108802-98-8
• 化学式: C₇H₁₄O
• 分子量: 120.14
• InChiKey: GSNKRSKIWFBWEG-WFGJKAKNSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.7
• 重原子数：
  8
• 可旋转键数：
  3
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.86
• 拓扑面积：
  17.1
• 氢给体数：
  0
• 氢受体数：
  1

反应信息

• 作为产物：
  描述：

  在 hydroxide 作用下， 以 乙醇 、 水 为溶剂， 生成 3-(ethyl-2,2,2-d₃)-2-pentanone-5,5,5-d₃
  参考文献：
  名称：

  Characterization of five [C4H7O]+ Ion structures. Fragmentation of the 2-pentanone molecular ion

  摘要：

  AbstractThe [C4H70]+ ions [CH2CHC(OH)CH3]+ (1), [CH3CHCHC(OH)H]+ (2), [CH2C(CH3)C(OH)H]+ (3), [Ch3CH2CH2CO]+ (4) and [(CH3)2CHCO]+ (5) have been characterized by their collision‐induced dissociation (CID) mass spectra and charge stripping mass spectra. The ions 1–3 were prepared by gas phase protonation of the relevant carbonyl compounds while 4 and 5 were prepared by dissociative electron impact ionization of the appropriate carbonyl compounds. Only 2 and 3 give similar spectra and are difficult to distinguish from each other; the remaining ions can be readily characterized by either their CID mass spectra or their charge stripping mass spectra. The 2‐pentanone molecular ion fragments by loss of the C(1) methyl and the C(5) methyl in the ratio 60:40 for metastable ions; at higher internal energies loss of the C(1) methyl becomes more favoured. Metastable ion characteristics, CID mass spectra and charge stripping mass spectra all show that loss of the C(1) methyl leads to formation of the acyl ion 4, while loss of the C(5) methyl leads to formation of protonated vinyl methyl ketone (1). These results are in agreement with the previously proposed potential energy diagram for the [C5H10O]+˙ system.

  DOI：

  10.1002/oms.1210200108

文献信息

• BOWIE J. H.; STRINGER M. B.; CURRIE G. J., J. CHEM. SOC. PERKIN TRANS.,(1986) N 11, 1821-1825
  作者：BOWIE J. H.、 STRINGER M. B.、 CURRIE G. J.

  DOI：——

  日期：——