3-戊基乙酸酯 | 620-11-1

• 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: 3-戊基乙酸酯
• 英文名称: 3-pentyl acetate
• 英文别名: pentan-3-yl acetate；3-Pentylacetat；Essigsaeure-(1-ethyl-propylester)
• CAS: 620-11-1
• 化学式: C₇H₁₄O₂
• mdl: MFCD02101364
• 分子量: 130.187
• InChiKey: PBKYSIMDORTIEU-UHFFFAOYSA-N

物化性质

• 熔点：
  -74.65°C (estimate)
• 沸点：
  133.85°C
• 密度：
  0.8712
• 保留指数：
  835

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

• 职业暴露等级：
  A
• 职业暴露限值：
  TWA: 100.0 ppm; 525.0 mg/m3
• 危险等级：
  3.2
• 海关编码：
  2915390090
• 包装等级：
  III
• 危险类别：
  3.2
• 危险品运输编号：
  UN 1104

反应信息

• 作为反应物：
  描述：

  3-戊基乙酸酯 在 palladium on activated carbon 、 氢气 、 lanthanum(lll) triflate 作用下， 以 溶剂黄146 为溶剂， 150.0~200.0 ℃ 、1.38 MPa 条件下， 反应 15.0h， 生成 正戊烷
  参考文献：
  名称：

  Understanding Ketone Hydrodeoxygenation for the Production of Fuels and Feedstocks From Biomass

  摘要：

  Although we can efficiently convert bioderived furans into linear alkanes, the most energy-intensive step in this approach is the hydrodeoxygenation of the intermediate polyketone. To fully understand this process, we have examined the hydrodeoxygenation of a model compound, 3-pentanone, which allows us to follow this process stepwise using Pd/C, H-2 (200 psi), and La(OTf)(3) in acetic acid to remove the oxygen atom at temperatures between 25 and 200 degrees C. We have found that ketone reduction to an alcohol is followed by acetoxylation, which provides a more facile route to C-O bond cleavage relative to the parent alcohol.

  DOI：

  10.1021/cs501965w
• 作为产物：
  描述：

  3-戊酮 在 palladium on activated carbon 、 氢气 、 lanthanum(lll) triflate 作用下， 100.0~175.0 ℃ 、1.38 MPa 条件下， 反应 30.0h， 生成 3-戊基乙酸酯
  参考文献：
  名称：

  Understanding Ketone Hydrodeoxygenation for the Production of Fuels and Feedstocks From Biomass

  摘要：

  Although we can efficiently convert bioderived furans into linear alkanes, the most energy-intensive step in this approach is the hydrodeoxygenation of the intermediate polyketone. To fully understand this process, we have examined the hydrodeoxygenation of a model compound, 3-pentanone, which allows us to follow this process stepwise using Pd/C, H-2 (200 psi), and La(OTf)(3) in acetic acid to remove the oxygen atom at temperatures between 25 and 200 degrees C. We have found that ketone reduction to an alcohol is followed by acetoxylation, which provides a more facile route to C-O bond cleavage relative to the parent alcohol.

  DOI：

  10.1021/cs501965w

文献信息

• PRODRUGS OF NH-ACIDIC COMPOUNDS: ESTER, CARBONATE, CARBAMATE AND PHOSPHONATE DERIVATIVES
  申请人：Blumberg Laura Cook

  公开号：US20110319422A1

  公开（公告）日：2011-12-29

  The invention provides a method of sustained delivery of a lactam, imide, amide, sulfonamide, carbamate or urea containing parent drug by administering to a patient an effective amount of a prodrug compound of the invention wherein upon administration to the patient, release of the parent drug from the prodrug is sustained release. Prodrug compounds suitable for use in the methods of the invention are labile conjugates of parent drugs that are derivatized through carbonyl linked prodrug moieties. The prodrug compounds of the invention can be used to treat any condition for which the lactam, imide, amide, sulfonamide, carbamate or urea containing parent drug is useful as a treatment.

  该发明提供了一种持续释放内酰胺、亚酰胺、酰胺、磺胺、碳酸酯或尿素含有母药的方法，通过向患者施用该发明的一种前药化合物的有效量，在向患者施用后，从前药中释放母药是持续释放的。适用于该发明方法的前药化合物是母药的不稳定结合物，通过羰基连接的前药基团进行衍生化。该发明的前药化合物可用于治疗任何需要内酰胺、亚酰胺、酰胺、磺胺、碳酸酯或尿素含有母药作为治疗的情况。
• USE OF DITHIINE-TETRACARBOXIMIDES FOR CONTROLLING PHYTOPATHOGENIC FUNGI
  申请人：SEITZ Thomas

  公开号：US20100120884A1

  公开（公告）日：2010-05-13

  The present invention relates to the use of novel and of known dithiine-tetracarboximides for controlling phytopathogenic fungi, and to methods of controlling phytopathogenic fungi in plant protection, and to plant protection compositions comprising these dithiine-tetracarboximides.

  本发明涉及利用新型和已知的二硫噻吩-四羧酰亚胺类化合物来控制植物病原真菌，以及在植物保护中控制植物病原真菌的方法，以及包含这些二硫噻吩-四羧酰亚胺类化合物的植物保护组合物。
• The reaction of lead tetraacetate with hydrocarbons
  作者：Melvyn W. Mosher、Jeffery L. Cox

  DOI：10.1016/s0040-4039(00)89242-4

  日期：1985.1

  The free radical reaction of lead tetraacetate with hydrocarbons has been investigated. The products of these reactions are the acetate esters. The hydrogen abstracting species from lead tetraacetate is found to have a primary to secondary to tertiary selectivity of 1:27:123 based upon relative reactivities.

  已经研究了四乙酸铅与烃的自由基反应。这些反应的产物是乙酸酯。基于相对反应性，发现从四乙酸铅中提取氢的物质具有从1至27：123的一级至二级至三级选择性。
• Scalable Green Approach Toward Fragrant Acetates
  作者：Eva Puchl’ová、Peter Szolcsányi

  DOI：10.3390/molecules25143217

  日期：——

  acetylation of (hydroxyalkyl) phenols as well as for the kinetic resolution of chiral secondary alcohols. Lastly, its discrimination power was demonstrated in competitive experiments of equimolar mixtures of two isomeric alcohols. This enabled the practical synthesis of 1-pentyl acetate isolated as a single product in 68% yield from the equimolar mixture of 1-pentanol and 3-pentanol.

  乙二醇二乙酸酯 (EGDA) 的优越特性使其成为三乙酸甘油酯 (GTA) 的有用替代品，可用于各种绿色应用。我们在纯 EGDA 中仔细检查了脂肪酶介导的结构不同醇的乙酰化，提供了一系列天然存在的芳香乙酸酯。我们发现这种酶促系统对活化的（同型）烯丙基和未活化的伯/仲醇表现出高反应性和选择性。该特征用于以 70% 的产率对芳香 (Z)-hex-3-en-1-yl 乙酸酯进行可扩展的多克合成。此外，还发现 Lipozyme 435/EGDA 系统适用于（羟烷基）酚的化学选择性乙酰化以及手性仲醇的动力学拆分。最后，两种异构醇的等摩尔混合物的竞争实验证明了它的辨别能力。这使得能够从 1-戊醇和 3-戊醇的等摩尔混合物中以 68% 的收率实际合成作为单一产物分离的 1-戊基乙酸酯。
• Acid-induced 13C nuclear magnetic resonance chemical shift changes of ether and ester carbon atoms
  作者：Mikael Begtrup

  DOI：10.1039/p29830001609

  日期：——

  13 C N.m.r. chemical shifts of ethers dissolved in tetrachloromethane are displaced on addition of trifluoroacetic acid. The displacements result from independent interactions of the acid with the substrate oxygen atoms and alkyl residues. The structure-dependent and stereoselective shift changes are useful for signal assignments, structure determination, conformational analysis, assessment of the

  溶解在四氯甲烷中的醚的13 C Nmr化学位移可通过添加三氟乙酸来置换。位移是由酸与底物氧原子和烷基残基的独立相互作用导致的。依赖于结构的和立体选择性的移位变化可用于信号分配，结构确定，构象分析，评估酯的快速互变构象异构体的分布以及估算醚的相对碱性。