琥珀酸-d6 | 21668-90-6

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 中文名称: 琥珀酸-d6
• 中文别名: 氘代琥珀酸-d6
• 英文名称: Bernsteinsaeure-d6
• 英文别名: Succinic acid-d6；dideuterio 2,2,3,3-tetradeuteriobutanedioate
• CAS: 21668-90-6
• 化学式: C₄H₆O₄
• 分子量: 124.042
• InChiKey: KDYFGRWQOYBRFD-DTDGFSOZSA-N

物化性质

• 熔点：
  187-190 °C(lit.)
• 沸点：
  235 °C
• 稳定性/保质期：
  按规定使用和贮存的不会分解，避免接触氧化物、还原剂和碱。

计算性质

• 辛醇/水分配系数(LogP)：
  -0.6
• 重原子数：
  8
• 可旋转键数：
  3
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  74.6
• 氢给体数：
  2
• 氢受体数：
  4

安全信息

• WGK Germany：
  3
• 危险品标志：
  Xi
• 安全说明：
  S26,S36
• 危险标志：
  GHS05,GHS07
• 危险类别码：
  R36/37/38,R41
• 危险性描述：
  H315,H318,H335
• 危险性防范说明：
  P261,P280,P305 + P351 + P338

反应信息

• 作为产物：
  描述：

  琥珀酸-2,2,3,3-d4 在 重水 作用下， 生成 琥珀酸-d6
  参考文献：
  名称：

  Long-distance inter-hydrogen bond coupling effects in the polarized IR spectra of succinic acid crystals

  摘要：

  The spectral properties of four different crystalline succinic acid (HOOC-(CH2)(2)-COOH) (SAC) isotopomer systems, h(6), d(2), d(4) and d(6), were examined by means of the IR spectroscopy in polarized light aided by numerical simulations of the v(O-H) and v(O-D) band contour shapes on utilizing the "strong-coupling" model. The abnormal IR spectral properties of SAC crystals in relation to the corresponding properties of glutaric, pimelic and adipic acid crystals were ascribed to the hyperconjugation electronic effects in the acid associated molecules. A vibronic coupling mechanism involving the proton stretching vibrations in the (COOH)(2) cycles and the electronic motions in the molecular skeletons, the isotopic "HID self-organization" mechanisms and a long-distance vibrational exciton coupling between the adjacent (COOH)(2) cycles in the molecular chains are mainly responsible for the generation of the temperature effects in the crystalline IR spectra. (C) 2015 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.saa.2015.01.074

文献信息

• Halford; Anderson, Journal of the American Chemical Society, 1936, vol. 58, p. 739
  作者：Halford、Anderson

  DOI：——

  日期：——
• Long-distance inter-hydrogen bond coupling effects in the polarized IR spectra of succinic acid crystals
  作者：Henryk T. Flakus、Barbara Hachuła、Jakub T. Hołaj-Krzak

  DOI：10.1016/j.saa.2015.01.074

  日期：2015.5

  The spectral properties of four different crystalline succinic acid (HOOC-(CH2)(2)-COOH) (SAC) isotopomer systems, h(6), d(2), d(4) and d(6), were examined by means of the IR spectroscopy in polarized light aided by numerical simulations of the v(O-H) and v(O-D) band contour shapes on utilizing the "strong-coupling" model. The abnormal IR spectral properties of SAC crystals in relation to the corresponding properties of glutaric, pimelic and adipic acid crystals were ascribed to the hyperconjugation electronic effects in the acid associated molecules. A vibronic coupling mechanism involving the proton stretching vibrations in the (COOH)(2) cycles and the electronic motions in the molecular skeletons, the isotopic "HID self-organization" mechanisms and a long-distance vibrational exciton coupling between the adjacent (COOH)(2) cycles in the molecular chains are mainly responsible for the generation of the temperature effects in the crystalline IR spectra. (C) 2015 Elsevier B.V. All rights reserved.