2-甲基己酸异丙酯 | 50485-74-0

• 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: 2-甲基己酸异丙酯
• 英文名称: isopropyl 2-methylhexanoate
• 英文别名: propan-2-yl 2-methylhexanoate
• CAS: 50485-74-0
• 化学式: C₁₀H₂₀O₂
• 分子量: 172.268
• InChiKey: DQFDHAVFOPPEAM-UHFFFAOYSA-N

物化性质

• 沸点：
  185.0±8.0 °C(Predicted)
• 密度：
  0.870±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.4
• 重原子数：
  12
• 可旋转键数：
  6
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.9
• 拓扑面积：
  26.3
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  甲醇 、 2-甲基己酸异丙酯 在 sodium methylate 作用下， 以 正己烷 为溶剂， 反应 0.02h， 生成 2-乙基己酸甲酯
  参考文献：
  名称：

  如何进行化学酯交换反应：亲核取代或α-质子提取？

  摘要：

  AbstractEsters of carboxylic acids including 2‐methylhexanoic, 2‐methylbutyric, 2,2‐dimethyl‐4‐pentenoic, palmitic, and oleic acids were tested as substrates in methoxide‐catalyzed interesterification and transesterification. The aliphatic acid esters participated in the ester‐ester interchange upon addition of catalytic sodium methoxide. Their isopropyl esters also produced methyl esters on heating with sodium methoxide. The esters of α‐methyl‐substituted acids did not participate in the ester‐ester interchange. Their isopropyl esters did not react with methoxide to produce methyl esters. However, upon addition of methanol with sodium methoxide, their methyl esters were produced. These results indicate that the first step in interesterification is possibly that methoxide abstracts the α‐hydrogen of an ester to form a carbanion. Interesterification is then likely completed via a Claisen condensation mechanism involving the β‐keto ester anion as the active intermediate. The β‐keto ester anion contains positively charged ketone and acyl carbons that are active sites for nucleophilic attack by anions such as methoxide and glycerinate, which would produce a methyl ester or rearrange acyls randomly. On the other hand, transesterification is a nucleophilic substitution by methoxide at the acyl carbon in the presence of methanol.

  DOI：

  10.1007/s11746-004-0903-x
• 作为产物：
  描述：

  2,2-dichloro-hexanoic acid isopropyl ester 、 lithium dimethylcuprate 以 乙醚 为溶剂， 生成 2-甲基己酸异丙酯
  参考文献：
  名称：

  Action du dimethylcuprate de lithium sur les composés carbonylés α,α-dichlorés

  摘要：

  DOI：

  10.1016/s0022-328x(00)86598-5

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。
• Kinetics and Mechanisms of Homogeneous Catalytic Reactions. Part 12. Hydroalcoxycarbonylation of 1-Hexene Using Palladium/Triphenylphosphine Systems as Catalyst Precursors
  作者：Merlín Rosales、Inés Pacheco、Jairo Medina、Juan Fernández、Ángel González、Rodolfo Izquierdo、Luis G. Melean、Pablo J. Baricelli

  DOI：10.1007/s10562-014-1335-0

  日期：2014.10

  concentration; for olefin concentration was found a saturation curve. These kinetic results, together with coordination chemistry and computational DFT studies, allow us to propose a catalytic cycle involving species of the type [Pd(H)(L)(PPh3)2]+n (L = Cl, n = 0; L = CO, MeOH, olefin and PPh3, n = 1) as the catalytically active species and three sequential reactions: (1) olefin insertion into the Pd–H bond to

  在 m 当量的对甲苯磺酸 (TSA)、PdCl2/nPPh3/mTSA（n 和 m 在 2 和 10 之间变化）存在下，通过将 n 当量的三苯基膦添加到二氯化钯中而原位制备的系统用作预催化剂用于在温和的反应条件下，烯烃羰基化（1-己烯、环己烯和苯乙烯）与醇（MeOH、EtOH、n-PrOH 和 i-PrOH）生成相应的酯（氢化烷氧基羰基化）。对于甲醇存在下的 1-己烯羰基化（1-己烯氢甲氧基羰基化），在 P(CO) = 50 atm 和 T = 125 °C 下，最活跃的系统是 PdCl2/6PPh3/5TSA，它对于其他的氢甲氧基羰基化也有活性。烯烃（1-己烯 > 苯乙烯 > 环己烯）。该系统对 1-己烯的线性产物和苯乙烯的支化产物具有区域选择性。PdCl2/6PPh3/5TSA 催化的 1-己烯氢甲氧基羰基化的动力学研究表明，初始反应速率 (ro) 是 Pd 和 MeOH 浓度的一级和
• 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。
• Prodrugs for the Treatment of Schizophrenia and Bipolar Disease
  申请人：Blumberg Laura Cook

  公开号：US20110166156A1

  公开（公告）日：2011-07-07

  Compounds of Formula I and Formula II and their use for the treatment of neurological and psychiatric disorders including schizophrenia and manic or mixed episodes associated with bipolar I disorder with or without psychotic features is disclosed.

  本文披露了公式I和公式II的化合物及其用于治疗神经系统和精神障碍，包括与双相I型障碍伴有或不伴有精神症状的精神分裂症和躁狂或混合发作的治疗。
• Process for Synthesizing Oxidized Lactam Compounds
  申请人：Alkermes Pharma Ireland Limited

  公开号：US20140051852A1

  公开（公告）日：2014-02-20

  The invention provides a method for the synthesis of dehydrogenated lactam drugs of Formula I:

  本发明提供了一种合成式I去氢酰胺类药物的方法：