3-己基乙酸酯 | 40780-64-1

• 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-己基乙酸酯
• 英文名称: 3-hexyl acetate
• 英文别名: Hexan-3-yl acetate
• CAS: 40780-64-1
• 化学式: C₈H₁₆O₂
• mdl: MFCD06252139
• 分子量: 144.214
• InChiKey: RTIAQOLKVLAEAU-UHFFFAOYSA-N

物化性质

• 沸点：
  149-150 °C(Press: 758 Torr)
• 密度：
  0.8670 g/cm3
• 保留指数：
  954

计算性质

• 辛醇/水分配系数(LogP)：
  2.3
• 重原子数：
  10
• 可旋转键数：
  5
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.875
• 拓扑面积：
  26.3
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 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 1993

反应信息

• 作为反应物：
  描述：

  3-己基乙酸酯 在 Fusarium proliferatum mycelia 作用下， 以 aq. phosphate buffer 为溶剂， 生成 3-己醇
  参考文献：
  名称：

  真菌介导的外消旋镰刀菌乙酸消旋乙酸盐分解为（R）-醇的动力学

  摘要：

  使用枯萎镰刀菌（Fusarium proliferatum）提供对映体过量（> 95％）的（R）醇可达到真菌介导的七个无环/芳族乙酸酯的动力学拆分。动力学拆分被确定为一锅两步脱酯/氧化生物催化过程。此外，（的制备规模合成- [R ）- （+） - 1-苯基乙醇通过（±）脱酯化/氧化反应完成使用的全细胞-1-苯乙基乙酸酯F. proliferatum NCIM 1105。

  DOI：

  10.1016/j.tetlet.2016.08.084
• 作为产物：
  描述：

  3-己酮 在 吡啶 、 sodium tetrahydroborate 作用下， 以 甲醇 为溶剂， 生成 3-己基乙酸酯
  参考文献：
  名称：

  Enzymatic kinetic resolution of aliphatic sec -alcohols by LipG9, a metagenomic lipase

  摘要：

  Bioprospection for new enantioselective enzymes for application in organic synthesis is a prominent area of investigation in biocatalysis. In this context, here we present the evaluation of an immobilized lipase isolated from a metagenomic library (LipG9) for the enzymatic kinetic resolution (EKR) of aliphatic sec -alcohols, which are still challenging substrates, since low enantioselectivity values are usually observed for these resolutions. LipG9 was successfully employed in EKR of aliphatic alcohols, which were resolved with satisfactory conversions (19-59%) and enantiomeric excesses for alcohols (26-88%) and esters (30-96%) by transesterification reactions, demonstrating that its performance is equal to or better than commercially available enzymes for the same reaction. (C) 2016 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molcatb.2015.12.010

文献信息

• Synthesis, characterization, and catalytic activity of beidellite–montmorillonite layered sillcates and their pillared analogues
  作者：Paul A. Diddams、John M. Thomas、William Jones、James A. Ballantine、J. Howard Purnell

  DOI：10.1039/c39840001340

  日期：——

  characterized by a range of techniques, including high-resolution 27Al ans 29Si solid-state n.m.r. spectroscopy, shows interesting catalytic activity (in secondary amine formation from cyclohexylamine, in ester production from hex-1-ene and acetic acid, and in ether synthesis from pentanol): the selectivities differ significantly from those of montmorillonite-smectites.

  一种合成贝得石-蒙脱石，其特征在于多种技术，包括高分辨率的27 Al和29 Si固态核磁共振光谱学，显示出令人感兴趣的催化活性（在由环己胺形成仲胺，由己烯1-烯和己烯生成酯的过程中）。乙酸，以及由戊醇合成的醚）：选择性与蒙脱石-蒙脱石的选择性显着不同。
• 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。
• ACETYLATION BY KETENE OF ALCOHOLS SUPPORTED ON SOLID ADSORBENTS
  作者：Teiji Chihara、Yuzuru Takagi、Shousuke Teratani、Haruo Ogawa

  DOI：10.1246/cl.1982.1451

  日期：1982.9.5

  Primary, secondary, and tertiary alcohols supported on solid adsorbents such as alumina, silica gel, celite, magnesium oxide, zinc oxide, titanium oxide, and charcoal were acetylated by ketene in good yields.

  负载在固体吸附剂如氧化铝、硅胶、硅藻土、氧化镁、氧化锌、氧化钛和木炭上的伯醇、仲醇和叔醇被乙烯酮以良好的收率乙酰化。
• Efficient liquid phase acylation of alcohols over basic ETS-10 molecular sieves
  作者：Suresh B Waghmode、Vinay V Thakur、Arumugam Sudalai、Subramanian Sivasanker

  DOI：10.1016/s0040-4039(01)00389-6

  日期：2001.4

  Acylation of alcohols with acetic acid can be carried out efficiently in the liquid phase over microporous titanosilicate ETS-10-type catalysts. The reaction was studied over ETS-10 exchanged with, Li, Na, K, Rb, Cs, Ba and H ions. Activity for acylation of primary alcohols depends on the exchanged alkali ion and increases in the order Li

  在微孔钛硅酸盐ETS-10-型催化剂上，可以在液相中有效地进行醇与乙酸的酰化反应。通过与Li，Na，K，Rb，Cs，Ba和H离子交换的ETS-10研究了该反应。伯醇的酰化活性取决于交换的碱金属离子，并以Li
• Vanadyl Sulfate (VOSO₄.3H₂O). An Efficient Catalyst for Acylation of Alcohols and Phenols under Solvent Free Condition
  作者：Hossein A. Oskooie、Bita Baghernezhad、Majid M. Heravi、Y. Sh. Beheshtiha

  DOI：10.1002/jccs.200800107

  日期：2008.8

  Alcohols and phenols were efficiently acylated with acetic anhydride in the presence of vanadyl sulfate (VOSO 4 .3H 2 O) at room temperature in high yields.

  在室温下，在硫酸氧钒 (VOSO 4 .3H 2 O) 存在下，用乙酸酐有效地酰化醇和酚类化合物，收率高。