3-丁烯基乙基丙二酸二乙酯 | 860374-83-0

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 脂肪酰基
• 中文名称: 3-丁烯基乙基丙二酸二乙酯
• 英文名称: Diethyl 2-(3-butenyl)-2-ethylmalonate
• 英文别名: ethyl-but-3-enyl-malonic acid diethyl ester；Aethyl-but-3-enyl-malonsaeure-diaethylester；3-Butenylethylmalonic Acid Diethyl Ester；diethyl 2-but-3-enyl-2-ethylpropanedioate
• CAS: 860374-83-0
• 化学式: C₁₃H₂₂O₄
• 分子量: 242.315
• InChiKey: XDXIOMZXTPCVNL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 重原子数：
  17
• 可旋转键数：
  10
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.69
• 拓扑面积：
  52.6
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  3-丁烯基乙基丙二酸二乙酯 在 sodium hydroxide 、 二(3-甲基丁烷-2-基)硼烷 作用下， 生成 2-乙基-6-羟基己酸甲酯
  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 No evidence of metabolic induction was seen following the repealed low oral dosing.4.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：

  4-溴-1-丁烯 、 Diethyl ethylsodiomalonate 在 乙醇 作用下， 生成 3-丁烯基乙基丙二酸二乙酯
  参考文献：
  名称：

  Maynert, Journal of Biological Chemistry, 1952, vol. 195, p. 403,405

  摘要：

  DOI：

文献信息

• Metabolism of 2-ethylhexanol administered orally and dermally to the female Fischer 344 rat
  作者：P. J. Deisinger、R. J. Boatman、D. Guest

  DOI：10.3109/00498259409043246

  日期：1994.1

  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.
• Maynert, Journal of Biological Chemistry, 1952, vol. 195, p. 403,405
  作者：Maynert

  DOI：——

  日期：——