丙酸仲丁酯 | 591-34-4

• 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 - 有机酸及其衍生物 - 羧酸及其衍生物
• 中文名称: 丙酸仲丁酯
• 中文别名: 丙酸另丁酯
• 英文名称: s-butyl propionate
• 英文别名: sec-butyl propionate；Propanoic acid, 1-methylpropyl ester；butan-2-yl propanoate
• CAS: 591-34-4
• 化学式: C₇H₁₄O₂
• mdl: MFCD06252321
• 分子量: 130.187
• InChiKey: VPSLGSSVPWVZFG-UHFFFAOYSA-N

物化性质

• 熔点：
  -80.46°C (estimate)
• 沸点：
  133.05°C
• 密度：
  0.8613
• LogP：
  2.158 (est)
• 保留指数：
  825;829;838;845;845;832;847

计算性质

• 辛醇/水分配系数(LogP)：
  2.2
• 重原子数：
  9
• 可旋转键数：
  4
• 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

• 储存条件：
  密封阴凉处保存。

制备方法与用途

用途

有机合成，溶剂。

反应信息

• 作为反应物：
  描述：

  丙酸仲丁酯 、 2-戊醇 在 Novozym 435 作用下， 生成 2-丙酸戊醇酯
  参考文献：
  名称：

  Enhancing the enantioselectivity of CALB by substrate imprinting: A combined experimental and molecular dynamics simulation model study

  摘要：

  Kinetic resolution of pentan-2-ol by CALB catalyzed enantioselective transesterification, with various alkylpropanoate acyl donors, was studied in a solid-gas reactor. Results show that the leaving alkoxy group influences the enantiomeric ratio of the reaction. Resolution of pentan-2-ol with methyl propanoate gives an enantiomeric ratio of 62. Esters with longer linear alkyl chains, from ethyl to pentyl propanoate give higher enantiomeric ratios, comprised between 103 and 117. Enantiopure ester (R)-1-methylpentyl propanoate increases the enantiomeric ratio to 140 compared with E = 120 for the racemic mixture. In contrast, enantiopure (S)-1-methylpentyl propanoate decreases the enantiomeric ratio to 72. Our data support the notion of an imprinting effect or "ligand-induced enzyme memory" caused by the shape of the leaving alcohol. To simulate the imprinting effect caused by the alkoxy part of the acyl donor, molecular modeling studies were performed with both (R)- and (S)-enantiopure 1-methylpentyl propanoate.To investigate how the first step of the reaction, through the first tetrahedral intermediate, affects the enzyme conformation depending on the enantiopure ester substrate used, 20 ns molecular dynamics simulations were carried out. Clustering analysis was done to study relevant conformations of the systems. Differences in the global conformation of the enzyme between systems with R or S enantiomers were not observed. Interestingly however, orientation of the partially buried side chain for IIe285 was affected. This could explain the increased enantiomeric ratio observed with the substrate ester (R)-1-methylpentyl propanoate due to an improved (R)-pentan-2-ol/enzyme interaction. (C) 2012 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molcatb.2012.04.017
• 作为产物：
  描述：

  propionaldehyde di-isobutyl acetal 在 铬酸 作用下， 以 溶剂黄146 为溶剂， 生成 丙酸仲丁酯 、 乙酸仲丁酯
  参考文献：
  名称：

  Ahamed, K. A. Basheer; Nambi, K.; Arulraj, S. J., Indian Journal of Chemistry, Section A: Inorganic, Physical, Theoretical and Analytical, 1987, vol. 26, # 8, p. 672 - 674

  摘要：

  DOI：

文献信息

• [EN] USE OF A NEW CLASS OF NUCLEOTIDE SUGAR AS ANTIBIOTIC OR CYTOSTATIC AGENT<br/>[FR] UTILISATION D'UNE NOUVELLE CATÉGORIE DE SUCRE DE NUCLÉOTIDE EN TANT QU'ANTIBIOTIQUE OU AGENT CYTOSTATIQUE
  申请人：MAX PLANCK GESELLSCHAFT

  公开号：WO2012038097A1

  公开（公告）日：2012-03-29

  The present invention relates to the use of a compound of the formula (A), its use in medicine and for the prophylaxis and/or treatment of infectious diseases. Also disclosed are pharmaceutical formulations containing at least one of the inventive compounds. The compounds are especially useful for prophylaxis and/or treatment of bacterial infection. Further part of the invention is a method for producing the compounds of the formula (A)

  本发明涉及一种公式（A）的化合物的使用，其在医学上的应用以及用于预防 和/或治疗传染性疾病。还公开了包含至少一种本发明的化合物的药物制剂。这些化合物特别适用于预防 和/或治疗细菌感染。发明的另一部分是一种生产公式（A）化合物的方法
• SALT, RESIN, RESIST COMPOSITION AND METHOD FOR PRODUCING RESIST PATTERN
  申请人：SUMITOMO CHEMICAL COMPANY, LIMITED

  公开号：US20160052877A1

  公开（公告）日：2016-02-25

  A salt represented by the formula (I); wherein Q 1 and Q 2 each independently represent a fluorine atom or a C 1 to C 6 perfluoroalkyl group, L b1 represents a single bond or a divalent C 1 to C 24 saturated hydrocarbon groupwhere a methylene group may be replaced by an oxygen atom or a carbonyl group and where a hydrogen atom may be replaced by a hydroxyl group or a fluorine atom, and Y represents a hydrogen atom, a fluorine atom, or an optionally substituted C 3 to C 18 alicyclic hydrocarbon groupwhere a methylene group may be replaced by an oxygen atom, a carbonyl group or a sulfonyl group; and Ar represents a divalent C 6 to C 20 aromatic hydrocarbon group, and Z + represents an organic sulfonium cation or an organic iodonium cation.

  根据您的要求，以下是化合物的中文翻译： 由公式(I)表示的盐； 其中Q1和Q2各自独立代表一个氟原子或一个C1至C6的过氟代烷基团，Lb1代表一个单键或一个二价的C1至C24的饱和烃基团，其中甲基烯基团可以被一个氧原子或一个羰基团所取代，并且其中氢原子可以被一个羟基或一个氟原子所取代，并且Y代表一个氢原子，一个氟原子，或一个可选地被取代的C3至C18的芳环烃基团，其中甲基烯基团可以被一个氧原子，一个羰基团或一个磺酰基团所取代；并且Ar代表一个二价的C6至C20的芳香烃基团，以及Z+代表一个有机硫正离子或一个有机碘正离子。
• COMPOUND, RESIN, RESIST COMPOSITION AND METHOD FOR PRODUCING RESIST PATTERN
  申请人：SUMITOMO CHEMICAL COMPANY, LIMITED

  公开号：US20160130212A1

  公开（公告）日：2016-05-12

  A compound represented by formula (I), a resin including a structural unit derived from the compound and a resist composition including the resin: wherein R 1 represents a hydrogen atom, a halogen atom or a C 1 to C 6 alkyl group in which a hydrogen atom may be replaced by a halogen atom, R 2 represents a C 1 to C 12 fluorinated saturated hydrocarbon group, A 1 represents a single bond, a C 1 to C 6 alkanediyl group or *-A 3 -X 1 -(A 4 -X 2 )a-(A 5 )b-, * represents a binding site to an oxygen atom, A 2 , A 3 , A 4 and A 5 each independently represent a C 1 to C 6 alkanediyl group, X 1 and X 2 each independently represent —O—, —CO—O— or —O—CO—, W 1 represents a C 5 to C 18 divalent alicyclic hydrocarbon group, a represents 0 or 1, and b represents 0 or 1.

  化合物的化学式（I）所代表的化合物，包括从该化合物衍生的结构单元的树脂和包括该树脂的抗蚀组合物：其中R1代表氢原子、卤素原子或C1到C6烷基基团，其中氢原子可以被卤素原子取代，R2代表C1到C12氟化饱和碳氢基团，A1代表单键，C1到C6烷二基基团或*-A3-X1-(A4-X2)a-(A5)b-，*代表与氧原子的结合位点，A2、A3、A4和A5分别独立地代表C1到C6烷二基基团，X1和X2分别独立地代表—O—、—CO—O—或—O—CO—，W1代表C5到C18二价脂环碳氢基团，a代表0或1，b代表0或1。
• COMPOUND, RESIN AND PHOTORESIST COMPOSITION
  申请人：SUMITOMO CHEMICAL COMPANY, LIMITED

  公开号：US20160237190A1

  公开（公告）日：2016-08-18

  A compound represented by formula (I): wherein R 1 represents a hydrogen atom or a methyl group; R 2 represents a C1-C12 hydrocarbon group; X a and X b each independently represent an oxygen atom or a sulfur atom; X 11 represents a C1-C12 divalent saturated hydrocarbon group where a hydrogen atom can be replaced by a fluorine atom; and A 1 represents a C1-C12 divalent saturated hydrocarbon group or *-A 2 -X 1 -(A 3 -X 2 ) a -A 4 -, where * represents a binding site to an oxygen atom, A 2 , A 3 and A 4 each independently represent a C1-C12 divalent hydrocarbon group, X 1 and X 2 each independently represent —O—, —CO—O—, —O—CO— or —O—CO—O—, and “a” represents 0 or 1.

  化合物的化学式（I）表示为：其中R1代表氢原子或甲基基团；R2代表一个C1-C12烃基团；Xa和Xb分别代表氧原子或硫原子；X11代表一个C1-C12二价饱和碳氢基团，其中氢原子可以被氟原子取代；A1代表一个C1-C12二价饱和碳氢基团或*-A2-X1-(A3-X2)a-A4-，其中*代表与氧原子结合的位点，A2、A3和A4分别代表一个C1-C12二价碳氢基团，X1和X2分别代表—O—、—CO—O—、—O—CO—或—O—CO—O—，而“a”代表0或1。
• PRODRUGS OF FUSED HETEROCYCLIC INHIBITORS OF D-AMINO ACID OXIDASE
  申请人：Heffernan Michele L. R.

  公开号：US20110034434A1

  公开（公告）日：2011-02-10

  The invention relates to prodrugs of fused heterocyclic inhibitors of D-amino oxidase (DAAO) and methods of treating diseases and conditions, wherein modulation of D-amino acid oxidase activity, D-serine levels, D-serine oxidative products and NMDA receptor activity in the nervous system of a mammalian subject is effective.

  该发明涉及融合杂环抑制剂的前药，用于治疗疾病和病况的方法，其中在哺乳动物主体的神经系统中调节D-氨基酸氧化酶活性、D-丝氨酸水平、D-丝氨酸氧化产物和NMDA受体活性是有效的。

表征谱图