1-Ethoxy-4-(ethyl-d5)benzene | 134334-09-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: 1-Ethoxy-4-(ethyl-d5)benzene
• 英文别名: 1-Ethoxy-4-(1,1,2,2,2-pentadeuterioethoxy)benzene；1-ethoxy-4-(1,1,2,2,2-pentadeuterioethoxy)benzene
• CAS: 134334-09-1
• 化学式: C₁₀H₁₄O₂
• 分子量: 171.18
• InChiKey: VWGNFIQXBYRDCH-WNWXXORZSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  12
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  18.5
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  4-乙氧基苯乙酮 在 palladium on activated charcoal 氘氧化钠 、 重水 、 氘 作用下， 生成 1-Ethoxy-4-(ethyl-d5)benzene
  参考文献：
  名称：

  Supersonic jet studies of ethoxybenzenes: geometry of their minimum energy conformations

  摘要：

  Supersonic jet mass resolved excitation spectroscopy and MOPAC 5/AM1 calculations are employed to demonstrate that the minimum energy conformation of ethoxybenzene and a number of its ortho-unsubstituted (i.e., sterically unhindered) derivatives is the planar form for which tau-1(C(ortho)-C(ipso)-O-C-beta) = 0-degrees and tau-2(C(ipso)-O-C-beta-C-gamma) = 180-degrees. For 1-ethoxy-3-methylbenzene, two spectroscopic origin transitions are observed, one each for the conformations in which the C-beta-H2-C-gamma-H3 fragment is syn and anti to the C(3)-methyl substituent. For 1-ethoxy-4-ethylbenzene, a single origin transition is observed, as demonstrated by examination of two deuteriated derivatives.

  DOI：

  10.1021/jo00021a019

文献信息

• Supersonic jet studies of ethoxybenzenes: geometry of their minimum energy conformations
  作者：E. R. Bernstein、Hoong Sun Im、Mark A. Young、Henry V. Secor、Ronald L. Bassfield、Jeffrey I. Seeman

  DOI：10.1021/jo00021a019

  日期：1991.10

  Supersonic jet mass resolved excitation spectroscopy and MOPAC 5/AM1 calculations are employed to demonstrate that the minimum energy conformation of ethoxybenzene and a number of its ortho-unsubstituted (i.e., sterically unhindered) derivatives is the planar form for which tau-1(C(ortho)-C(ipso)-O-C-beta) = 0-degrees and tau-2(C(ipso)-O-C-beta-C-gamma) = 180-degrees. For 1-ethoxy-3-methylbenzene, two spectroscopic origin transitions are observed, one each for the conformations in which the C-beta-H2-C-gamma-H3 fragment is syn and anti to the C(3)-methyl substituent. For 1-ethoxy-4-ethylbenzene, a single origin transition is observed, as demonstrated by examination of two deuteriated derivatives.