2-Ethyl-2-(3-hydroxy-butyl)-malonic acid diethyl ester | 59894-12-1

• 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
• 英文名称: 2-Ethyl-2-(3-hydroxy-butyl)-malonic acid diethyl ester
• 英文别名: Diethyl 2-ethyl-2-(3-hydroxybutyl)propanedioate
• CAS: 59894-12-1
• 化学式: C₁₃H₂₄O₅
• mdl: MFCD26460948
• 分子量: 260.331
• InChiKey: BZTIHXOPOOUFEF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  18
• 可旋转键数：
  10
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.846
• 拓扑面积：
  72.8
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  2-Ethyl-2-(3-hydroxy-butyl)-malonic acid diethyl ester 在 sodium hydroxide 作用下， 生成 2-Ethyl-5-hydroxyhexanoic acid lactone
  参考文献：
  名称：

  Metabolism of 2-ethylhexanol administered orally and dermally to the female Fischer 344 rat

  摘要：

  1. Excretion balance studies were conducted with 2-ethylhexanol (2-EH) in female Fischer 344 rats following single high (500 mg/kg) and low (50 mg/kg) oral doses of [C-14]2-EH, following repeated oral dosing with unlabelled 2-EH at the low level, following dermal exposure for 6 h with a 1 g/kg applied dose of [C-14]2-EH, and following a 1 mg/kg i.v. dose of [C-14]2-EH.2. The high, low and repeated low oral dose studies with 2-EH showed similar excretion balance profiles of [C-14], With some evidence of metabolic saturation at the high dose.3. No evidence of metabolic induction was seen following the repealed low oral dosing.4. All of the oral doses were eliminated rapidly, predominantly in the urine during the first 24 h following dosing.5. The dermal dosing resulted in only about 5% absorption of the 1 g/kg dose, with the major portion of the dose recovered unabsorbed from the dermal exposure cell at 6 h.6. Urinary metabolites eliminated following the oral and dermal doses were predominately glucuronides of oxidized metabolites of 2-EH, including glucuronides of 2-ethyladipic acid, 2-ethylhexanoic acid, 5-hydroxy-2-ethylhexanoic acid and 6-hydroxy-2-ethylhexanoic acid.

  DOI：

  10.3109/00498259409043246
• 作为产物：
  描述：

  ethyl-(3-oxo-butyl)-malonic acid diethyl ester 在 sodium tetrahydroborate 作用下， 生成 2-Ethyl-2-(3-hydroxy-butyl)-malonic acid diethyl ester
  参考文献：
  名称：

  Metabolism of 2-ethylhexanol administered orally and dermally to the female Fischer 344 rat

  摘要：

  1. Excretion balance studies were conducted with 2-ethylhexanol (2-EH) in female Fischer 344 rats following single high (500 mg/kg) and low (50 mg/kg) oral doses of [C-14]2-EH, following repeated oral dosing with unlabelled 2-EH at the low level, following dermal exposure for 6 h with a 1 g/kg applied dose of [C-14]2-EH, and following a 1 mg/kg i.v. dose of [C-14]2-EH.2. The high, low and repeated low oral dose studies with 2-EH showed similar excretion balance profiles of [C-14], With some evidence of metabolic saturation at the high dose.3. No evidence of metabolic induction was seen following the repealed low oral dosing.4. All of the oral doses were eliminated rapidly, predominantly in the urine during the first 24 h following dosing.5. The dermal dosing resulted in only about 5% absorption of the 1 g/kg dose, with the major portion of the dose recovered unabsorbed from the dermal exposure cell at 6 h.6. Urinary metabolites eliminated following the oral and dermal doses were predominately glucuronides of oxidized metabolites of 2-EH, including glucuronides of 2-ethyladipic acid, 2-ethylhexanoic acid, 5-hydroxy-2-ethylhexanoic acid and 6-hydroxy-2-ethylhexanoic acid.

  DOI：

  10.3109/00498259409043246

文献信息

• SARKISYAN O. A.; ARUTYUNYAN V. S.; ZALINYAN M. G.; DANGYAN M. T., AJKAKAN KIMIAKAN AMSAGIR, ARM. XIM. ZH., 1980, 33, HO 5, 426-429
  作者：SARKISYAN O. A.、 ARUTYUNYAN V. S.、 ZALINYAN M. G.、 DANGYAN M. T.

  DOI：——

  日期：——