butanoic acid, 2,3-dimethyl-, methyl ester | 30540-29-5

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 脂肪酰基
• 英文名称: butanoic acid, 2,3-dimethyl-, methyl ester
• 英文别名: 2,3-Dimethylbutanoic acid methyl ester；methyl 2,3-dimethylbutanoate；methyl 2-methylisovalerate；2,3-dimethyl-butyric acid methyl ester；2-Methyl-isovaleriansaeure-methylester；2,3-Dimethylbuttersaeure-methylester
• CAS: 30540-29-5
• 化学式: C₇H₁₄O₂
• mdl: MFCD19631327
• 分子量: 130.187
• InChiKey: YLXGEYQXFJAIBQ-UHFFFAOYSA-N

物化性质

• 沸点：
  128-132 °C
• 密度：
  0.877±0.06 g/cm3(Predicted)
• 保留指数：
  837.2

计算性质

• 辛醇/水分配系数(LogP)：
  2
• 重原子数：
  9
• 可旋转键数：
  3
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.857
• 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

反应信息

• 作为反应物：
  描述：

  butanoic acid, 2,3-dimethyl-, methyl ester 在 sodium tetrahydroborate 、 cobalt(II) chloride 、 lithium diisopropyl amide 作用下， 以 四氢呋喃 、 水 为溶剂， 反应 55.0h， 生成 3-isopropyl-3-methylpyrrolidin-2-one
  参考文献：
  名称：

  3,3-Dialkyl- and 3-Alkyl-3-Benzyl-Substituted 2-Pyrrolidinones:  A New Class of Anticonvulsant Agents

  摘要：

  A series of 3,3-dialkyl- and 3-alkyl-3-benzyl-substituted 2-pyrrolidinones (lactams) have been prepared and evaluated for their anticonvulsant activities. In the pentylenetetrazole mouse seizure model, 3,3-diethyl lactam 7c and 3-benzyl-3-ethyl lactam 7j are the most effective anticonvulsants (ED(50) = 46 and 42 mg/kg, respectively) and have protective index (PI = TD50/ED(50)) values of 5.65 and 3.00, respectively. These protective index values compare favorably to those of the clinically used antiepileptic drugs ethosuximide (ED(50) = 161 mg/kg), phenobarbital (ED(50) = 22 mg/kg), and valproic acid (ED(50) = 133 mg/kg), which have PI values of 2.35, 4.00, and 2.12, respectively. The benzyl compounds [3-substituents are Bn, H (7h); Bn, Me (7i); and Bn, Et (7j)] are also very effective anticonvulsants against seizures induced by maximal electroshock (ED(50) = 41, 55, and 74 mg/kg, respectively) and have PI values of 3.51, 3.04, and 1.70, respectively. The corresponding PI values for phenobarbital and valproic acid are 1.37 and 5.18, respectively. As a class of anticonvulsants, the 3,3-disubstituted 2-pyrrolidinones have a broad spectrum of action and may be useful for the treatment of human epilepsies.

  DOI：

  10.1021/jm9600196
• 作为产物：
  描述：

  ergost-22-en-3-one 在 吡啶 、 jones reagent 、 溶剂黄146 、 锌 作用下， 以 丙酮 为溶剂， 反应 0.08h， 生成 butanoic acid, 2,3-dimethyl-, methyl ester
  参考文献：
  名称：

  Studies on the constituents of orchidaceous plants. V Isolation, structure, and C-13 signal assignments of novel methylsterols from Nervilia purpurea Schlechter.

  摘要：

  从Nervilia purpurea SCHLECHTER的甲基甾醇组分中，通过反相高效液相色谱法分离出四种新的甲基甾醇，分别为环神经甾醇、24-表环神经甾醇、二氢环神经甾醇和24-表氢环神经甾醇。根据化学证据和包括INADEQUATE（不可思议的天然丰度双量子转移实验）在内的二维核磁共振光谱学，提出了对这些化合物的结构2a、3a、5a和6a的假设。

  DOI：

  10.1248/cpb.34.3183

文献信息

• HERBICIDAL AND FUNGICIDAL 5-OXY-SUBSTITUTED 3-PHENYLISOXAZOLINE-5-CARBOXAMIDES AND 5-OXY-SUBSTITUTED 3-PHENYLISOXAZOLINE-5-THIOAMIDES
  申请人：BAYER CROPSCIENCE AG

  公开号：US20150245616A1

  公开（公告）日：2015-09-03

  Herbicidally and fungicidally active 5-oxy-substituted 3-phenylisoxazoline-5-carboxamides and 5-oxy-substituted 3-phenylisoxazoline-5-thioamides of the formula (I) are described. In this formula (I), X, X 2 to X 6 , R 1 to R 4 are radicals such as hydrogen, halogen and organic radicals such as substituted alkyl. A is a bond or a divalent unit. Y is a chalcogen.

  具有除草和杀菌活性的5-氧代取代的3-苯基异噁唑啉-5-羧酰胺和5-氧代取代的3-苯基异噁唑啉-5-硫酰胺的化合物如下式（I）所述。 在这个式子（I）中，X，X2至X6，R1至R4是氢、卤素和有机基团，如取代烷基等。A是一个键或二价基团。Y是硫族元素。
• Toward the development of efficient and stable Pd-catalysts for the methoxycarbonylation of medium chain alkenes
  作者：Tyler Bredenkamp、Cedric Holzapfel

  DOI：10.1007/s13738-015-0750-5

  日期：2016.3

  Methoxycarbonylation provides a one-step synthesis to valuable ester products utilised in both the fine and heavy chemical industry. However, in general, reaction rates for longer chain alkenes are poor which renders industrial implementation economical unviable. In cases where suitable rates are achieved, the requisite reagents are costly and in addition, the catalyst complexes readily decompose at elevated temperatures

  甲氧羰基化为精细和重工业中使用的有价值的酯产物提供了一步合成方法。但是，一般而言，长链烯烃的反应速率较差，这使得工业实施在经济上不可行。在达到合适的速率的情况下，所需的试剂是昂贵的，此外，催化剂配合物在升高的温度下容易分解。本文介绍了使用另一种配体结构基序，将末端和内部中链烯烃有效地进行甲氧基羰基化反应，以生成相应的酯。使用由基于二茂铁骨架，Pd（OAc）2和甲烷磺酸的不对称二膦配体原位生成的催化剂配合物可获得可观的结果。
• Alkylation de quelques composés carbonylés par des groupes tertiaires. Utilisation de la réaction de friedel-crafts dans la synthèse d'ésters
  作者：Claude Lion、Jacques-Emile Dubois

  DOI：10.1016/s0040-4020(01)92017-4

  日期：1981.1

  t-Alkylation of carboxylic esters via their ketene alkyl trimethylsilyl acetals by the Friedal-Crafts reaction allows the synthesis of new highly hindered compounds. A new route using sodium amide in dimethoxyethane, for the preparation of trimethylsilylenol ethers of ketones, is described. The α-t-butylation of these compounds permits the synthesis of new crowded pentasubstituted ketones. The limits

  通过Friedal-Crafts反应，通过其烯酮烷基三甲基甲硅烷基乙缩醛对羧酸酯进行t-烷基化反应，可以合成新的高度受阻的化合物。描述了一种在二甲氧基乙烷中使用酰胺钠制备酮的三甲基甲硅烷基醚的新途径。这些化合物的α-叔丁基化可以合成新的拥挤的五取代的酮。研究了该方法的局限性和性能。
• Steric effects and mechanism in the formation of hemi‐acetals from aliphatic aldehydes
  作者：Graham Daw、Andrew C. Regan、C. Ian F. Watt、Evan Wood

  DOI：10.1002/poc.3138

  日期：2013.12

  Some physical properties (pKa, log POW, boiling points) of hexanoic acid 1 (X = COOH) and its seven isomers 2, 3, 4, 5, 6, 7, 8 (X = COOH) are reported.

  一些物理性质（对ķ一个，登录P OW，沸点）己酸的1（X = COOH）和它的七个异构体2，3，4，5，6，7，8（X = COOH）的报告。
• Synthesis of campesteryl acetate ((24R)-24-methyl-3β-acetoxycholesten-5-ene) and its 24S-epimer
  作者：R. Ikan、A. Markus、E.D. Bergmann

  DOI：10.1016/s0039-128x(70)80133-7

  日期：1970.7

  Abstract A synthesis of campesteryl acetate and its 24 S epimer has been accomplished starting from the optically active 3,4-dimethylpentylmagnesium bromides and pregnenolone acetate. The two epimers have different utilization by the larvae of Dermestes maculatus .

  摘要 以光学活性的 3,4-二甲基戊基溴化镁和孕烯醇酮乙酸酯为原料，合成了乙酸菜油酯及其 24 S 差向异构体。两种差向异构体对黄斑皮螨幼虫的利用不同。

表征谱图