Isobutyraldehyd-1-D | 20440-12-4

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: Isobutyraldehyd-1-D
• 英文别名: (1-D)-Isobutanal；1-Deuterio-2-methylpropan-1-one
• CAS: 20440-12-4
• 化学式: C₄H₈O
• 分子量: 73.099
• InChiKey: AMIMRNSIRUDHCM-WFVSFCRTSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.8
• 重原子数：
  5
• 可旋转键数：
  1
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.75
• 拓扑面积：
  17.1
• 氢给体数：
  0
• 氢受体数：
  1

反应信息

• 作为反应物：
  描述：

  聚合甲醛 、 Isobutyraldehyd-1-D 生成 1-deuterio-3-hydroxy-2,2-dimethyl-propionaldehyde
  参考文献：
  名称：

  Nerdel,F. et al., Chemische Berichte, 1969, vol. 102, p. 3679 - 3690

  摘要：

  DOI：
• 作为产物：
  描述：

  异丁醛 在 重水 、 sodium acetate 作用下， 生成 Isobutyraldehyd-1-D
  参考文献：
  名称：

  Vibrational spectra of 2-methylpropanal: Assignments, self-associations and solvent effects

  摘要：

  Raman and infrared spectra of 2-methylpropanal (CH3)2CHCHO, (CH3)2CDCHO and (CH3)2CHCDO in different physical states (liquid, solid and solution) have been investigated between 4000 and 40 cm-1. A complete assignment is carried out on the basis of one predominant conformer (anticlinal) in equilibrium with another less stable one (synperiplanar). Some vibrational modes of the synperiplanar form are identified. The CO stretching region is carefully examined. The complex structure of this band as a function of the physical state of the pure aldehyde and the polarity of the solvent for solutions is discussed. The structure can be explained by Fermi resonances between combinations and the fundamental nu-CO mode. In the pure liquid, as well as in solution, the broadness of the band can be due to random dipolar interactions. In polar basic solvents (CH3CN and DMSO), these interactions implicate both aldehyde and solvent. When the solvent is slightly acidic (HCCl3), weak hydrogen bonds between the aldehydic group and the solvent may occur. Moving from the liquid to the solid state, in addition to the fact that the less stable conformer disappears, molecular association between the CO groups by charge transfer may account for the observed changes.

  DOI：

  10.1016/0584-8539(91)80114-x

文献信息

• Tomaszewski, Miroslaw J.; Warkentin, John; Werstiuk, Nick H., Australian Journal of Chemistry, 1995, vol. 48, # 2, p. 291 - 322
  作者：Tomaszewski, Miroslaw J.、Warkentin, John、Werstiuk, Nick H.

  DOI：——

  日期：——
• Nerdel,F. et al., Chemische Berichte, 1969, vol. 102, p. 3679 - 3690
  作者：Nerdel,F. et al.

  DOI：——

  日期：——
• Vibrational spectra of 2-methylpropanal: Assignments, self-associations and solvent effects
  作者：A. Piart-Goypiron、M.H. Baron、J. Belloc、M.J. Coulange、H. Zine

  DOI：10.1016/0584-8539(91)80114-x

  日期：1991.1

  Raman and infrared spectra of 2-methylpropanal (CH3)2CHCHO, (CH3)2CDCHO and (CH3)2CHCDO in different physical states (liquid, solid and solution) have been investigated between 4000 and 40 cm-1. A complete assignment is carried out on the basis of one predominant conformer (anticlinal) in equilibrium with another less stable one (synperiplanar). Some vibrational modes of the synperiplanar form are identified. The CO stretching region is carefully examined. The complex structure of this band as a function of the physical state of the pure aldehyde and the polarity of the solvent for solutions is discussed. The structure can be explained by Fermi resonances between combinations and the fundamental nu-CO mode. In the pure liquid, as well as in solution, the broadness of the band can be due to random dipolar interactions. In polar basic solvents (CH3CN and DMSO), these interactions implicate both aldehyde and solvent. When the solvent is slightly acidic (HCCl3), weak hydrogen bonds between the aldehydic group and the solvent may occur. Moving from the liquid to the solid state, in addition to the fact that the less stable conformer disappears, molecular association between the CO groups by charge transfer may account for the observed changes.