2-乙基-6-羟基己酸甲酯 | 86476-39-3

• 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: 2-乙基-6-羟基己酸甲酯
• 英文名称: Methyl 2-ethyl-6-hydroxyhexanoate
• 英文别名: 2-ethyl-6-hydroxyhexanoic acid methylester；methyl 2-ethyl-6-hydroxyhexanoate
• CAS: 86476-39-3
• 化学式: C₉H₁₈O₃
• 分子量: 174.24
• InChiKey: VJQRLTGXOZNUAX-UHFFFAOYSA-N

物化性质

• 沸点：
  233.3±23.0 °C(Predicted)
• 密度：
  0.976±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.4
• 重原子数：
  12
• 可旋转键数：
  7
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.89
• 拓扑面积：
  46.5
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为产物：
  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 No evidence of metabolic induction was seen following the repealed low oral dosing.4.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

文献信息

• Oxidation of alcohols by electrochemically regenerated nickel oxide hydroxide. Selective oxidation of hydroxysteroids
  作者：Johannes Kaulen、Hans-J. Schäfer

  DOI：10.1016/0040-4020(82)80110-5

  日期：1982.1

  Primary alcohols, α,ω-diols and secondary alcohols are easily transformed into carboxylic acids, dicarboxylic acids or ketones, respectively, by heterogeneous oxidation with nickel oxide hydroxide electrochemically regenerated at a nickel hydroxyde electrode. The results are discussed in comparison to those of the nickel peroxide and chromic acid oxidation. The oxidation rate decreases with increasing

  伯醇，α，ω-二醇和仲醇很容易分别通过在氢氧化镍镍电极上电化学再生的氧化镍氢氧化物进行多相氧化而分别转化为羧酸，二羧酸或酮。与过氧化镍和铬酸氧化的结果进行了讨论。氧化速率随着醇的空间位阻的增加而降低，从而允许羟基甾族化合物中3位的选择性氧化。
• 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.