2-甲基丁酸-2-二甲基丙酯 | 2445-67-2

• 物质功能分类: 化学试剂 - 有机试剂 - 酯类
• 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-甲基丁酸-2-二甲基丙酯
• 中文别名: 2-甲基丁酸异丁酯
• 英文名称: 2-methylpropyl 2-methylbutanoate
• 英文别名: isobutyl 2-methylbutanoate；isobutyl 2-methylbutyrate；isobutyl-2-methylbutyrate；2-methyl-butyric acid isobutyl ester；2-Methyl-buttersaeure-isobutylester
• CAS: 2445-67-2
• 化学式: C₉H₁₈O₂
• mdl: MFCD00085199
• 分子量: 158.241
• InChiKey: NWZQCEQAPBRMFX-UHFFFAOYSA-N

物化性质

• 沸点：
  165℃
• 密度：
  0.872
• 闪点：
  51℃
• LogP：
  3.021 (est)
• 保留指数：
  991;995;985;986;988;991;986;994

计算性质

• 辛醇/水分配系数(LogP)：
  2.8
• 重原子数：
  11
• 可旋转键数：
  5
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.888
• 拓扑面积：
  26.3
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 海关编码：
  2915900090
• 包装等级：
  III
• 危险类别：
  3
• 危险性防范说明：
  P210,P403+P235
• 危险品运输编号：
  1993
• 危险性描述：
  H225
• 储存条件：
  室温且干燥环境下使用。

反应信息

• 作为产物：
  描述：

  2-甲基丁酸 、 异丁醇 在 吡啶 、 4-二甲氨基吡啶 、 N,N'-二环己基碳二亚胺 作用下， 以 二氯甲烷 为溶剂， 反应 3.5h， 以77.2%的产率得到2-甲基丁酸-2-二甲基丙酯
  参考文献：
  名称：

  Nematicidal Activity of Natural Ester Compounds and Their Analogues against Pine Wood Nematode, Bursaphelenchus xylophilus

  摘要：

  In this study, we evaluated the nematicidal activity of natural ester compounds against the pine wood nematode, Bursaphelenchus xylophilus, to identify candidates for the development of novel, safe nematicides. We also tested the nematicidal activity of synthesized analogues of these ester compounds to determine the structure-activity relationship. Among 28 ester compounds tested, isobutyl 2-methylbutanoate, 3-methylbutyl 2-methylbutanoate, 3-methylbutyl tiglate, 3-methyl-2-butenyl 2-methylbutanoate, and pentyl 2-methylbutanoate showed strong nematicidal activity against the pine wood nematode at a 1 mg/mL concentration. The other ester compounds showed weak nematicidal activity. The LC50 values of 3-methylbutyl tiglate, isobutyl 2-methylbutanoate, 3-methylbutyl 2-methylbutanoate, 3-methyl-2-butenyl 2-methylbutanoate, and pentyl 2-methylbutanoate were 0.0218, 0.0284, 0.0326, 0.0402, and 0.0480 mg/mL, respectively. The ester compounds described herein merit further study as potential nematicides for pine wood nematode control.

  DOI：

  10.1021/jf503631e

文献信息

• Diaryldiazepine Prodrugs for the Treatment of Neurological and Psychological Disorders
  申请人：Remenar Julius F.

  公开号：US20110166128A1

  公开（公告）日：2011-07-07

  The present invention provides prodrug compounds of diaryldiazepine drug compounds.

  本发明提供了二苯并二氮杂苯类药物化合物的前药化合物。
• Iridium-catalyzed oxidative esterification reaction of aliphatic aldehydes and olefinic alcohols with precoordination of the double bond of alcohols to iridium
  作者：Syun-ichi Kiyooka、Mahuyu Ueno、Eri Ishii

  DOI：10.1016/j.tetlet.2005.04.093

  日期：2005.7

  A novel iridium-catalyzed oxidative esterification reaction of aliphatic aldehydes and olefinic alcohols in toluene was found under mild conditions of [IrCl(cod)]2 (5 mol %) in combination with K2CO3 (10 mol %) at rt.

  发现在室温下[IrCl（cod）] 2（5 mol％）和K 2 CO 3（10 mol％）的温和条件下，一种新型的铱催化的脂肪族醛和烯烃醇在甲苯中的铱催化氧化酯化反应。
• Prodrugs of Heteraromatic Compounds
  申请人：Alkermes Pharma Ireland Limited

  公开号：US20160009713A1

  公开（公告）日：2016-01-14

  The present invention relates to prodrugs of parent drug compounds containing heteroaromatic NH groups.

  本发明涉及含有杂芳基NH基团的母药化合物的前药。
• Active-releasing cyclic siloxanes
  申请人：Perry J. Robert

  公开号：US20050136021A1

  公开（公告）日：2005-06-23

  Cyclic siloxanes that contain releasable active ingredients are described. The active ingredient can be an alcohol or enolizable carbonyl-containing compound such as a ketone, aldehyde, or ester. The product siloxanes are useful in a variety of personal and household care products where slow or controlled release of active ingredient is desired. A preferred embodiment utilizes substituents that when released as active ingredients are fragrant.

  本文描述了含有可释放活性成分的环状硅氧烷。活性成分可以是醇或可烯化羰基含有化合物，如酮，醛或酯。该产品硅氧烷在需要缓慢或受控释放活性成分的各种个人和家庭护理产品中非常有用。一种首选实施方案利用了当作为活性成分释放时具有香味的取代基。
• Cyclic siloxane compositions for the release of active ingredients
  申请人：Perry J. Robert

  公开号：US20050136022A1

  公开（公告）日：2005-06-23

  Cyclic siloxanes that contain releasable active ingredients are described. The active ingredient can be an alcohol or enolizable carbonyl-containing compound such as a ketone, aldehyde, or ester. The product siloxanes are useful in a variety of personal and household care products where slow or controlled release of active ingredient is desired. A preferred embodiment utilizes substituents that when released as active ingredients are fragrant.

  描述了含有可释放活性成分的环状硅氧烷。活性成分可以是醇或可烯化羰基含有化合物，如酮，醛或酯。产品硅氧烷在需要缓慢或控制释放活性成分的各种个人和家庭护理产品中非常有用。首选实施方式利用当作为活性成分释放时具有芳香性的取代基。

表征谱图