4-Octen-3-one | 69065-31-2

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 4-Octen-3-one
• 英文别名: (E)-oct-4-en-3-one；methylheptenone
• CAS: 69065-31-2
• 化学式: C₈H₁₄O
• 分子量: 126.199
• InChiKey: JPTOCTSNXXKSSN-VOTSOKGWSA-N

物化性质

• 沸点：
  180.4±9.0 °C(Predicted)
• 密度：
  0.833±0.06 g/cm3(Predicted)
• LogP：
  2.179 (est)
• 保留指数：
  956

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：
  0.62
• 拓扑面积：
  17.1
• 氢给体数：
  0
• 氢受体数：
  1

反应信息

• 作为反应物：
  描述：

  4-Octen-3-one 以83%的产率得到1-氯-3-甲基-2-丁烯
  参考文献：
  名称：

  Process for the preparation of unsaturated ketones

  摘要：

  酮类化合物是维生素A或香料合成中的中间体，其一般化学式为：其中R1为氢或C1-10烃基，R2和R3为氢或C1-4烷基，R4和R5为氢或共同形成一个--CH2--CH2--C(CH3)2--基团，R6和R7为氢或C1-10烃基，或者与它们连接的碳原子共同形成最多含有10个碳原子的烃环，或者形成一个最多含有10个碳原子的烃环，通过R6和R8或R7和R8连接，R8为氢或C1-10烃基，n为0-6，通过在金属催化剂存在下，将化学式为的不饱和卤化物与化学式为的烯醇酯反应制备而成。

  公开号：

  US03983177A1
• 作为产物：
  描述：

  辛-4-炔-3-醇 在 lithium aluminium tetrahydride 、 whole lyophilised cells of Rhodococcus ruber DSM 44541 、 丙酮 作用下， 以 phosphate buffer 、 乙醚 为溶剂， 反应 46.0h， 生成 4-Octen-3-one
  参考文献：
  名称：

  Biocatalytic oxidative kinetic resolution of sec-alcohols: stereocontrol through substrate-modification

  摘要：

  Whole lyophilised cells of Rhodococcus ruber DSM 44541 were employed for the oxidative kinetic resolution of sec-alcohols using acetone as hydrogen acceptor. The enantioselectivity of this process could be controlled effectively by introducing C-C multiple bonds into substrates, which were inefficiently recognised, in particular short-chain (omega-1)-alcohols and (omega-2)-analogs. Thus, the enantioselectivities of rac-2-pentanol (E= 16.8) and rac-3-octanol (E= 13.3) were significantly improved by introducing a C=C bond adjacent to the alcohol moiety to give racemic (E)-pent-3-en-2-ol and 4-(E)-octen-3-ol, which were resolved with excellent selectivities (E >100 and 50, respectively). In addition, it was found that high stereodifferentiation between the E- and Z-configured double bonds occurred, as the corresponding (Z)-isomers were not converted. Similar selectivity-enhancing effects were observed with acetylenic analogs. (C) 2003 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0957-4166(02)00795-4

文献信息

• Ruthenium-Catalyzed Redox Isomerizations inside Living Cells
  作者：Cristian Vidal、María Tomás-Gamasa、Alejandro Gutiérrez-González、José L. Mascareñas

  DOI：10.1021/jacs.9b00837

  日期：2019.4.3

  Tailored ruthenium(IV) complexes can catalyze the isomerization of allylic alcohols into saturated carbonyl derivatives under physiologically relevant conditions, and even inside living mammalian cells. The reaction, which involves ruthenium-hydride intermediates, is bioorthogonal and biocompatible, and can be used for the “in cellulo” generation of fluorescent and bioactive probes. Overall, our research

  定制的钌(IV)络合物可以在生理相关条件下甚至在活的哺乳动物细胞内催化烯丙醇异构化为饱和羰基衍生物。该反应涉及氢化钌中间体，具有生物正交性和生物相容性，可用于“细胞内”生成荧光和生物活性探针。总的来说，我们的研究揭示了一种新型的基于金属的细胞干预工具，并进一步证明了有机金属机制与细胞复杂环境的兼容性。
• [EN] HYDROLYTICALLY LABILE PRO-FRAGRANCES CONTAINING α,β UNSATURATED ESTERS<br/>[FR] PRO-PARFUMS HYDROLYTIQUEMENT LABILES CONTENANT DES ESTERS α,β INSATURÉS
  申请人：HENKEL AG & CO KGAA

  公开号：WO2020058058A1

  公开（公告）日：2020-03-26

  The present invention pertains to pro-fragrances and relates to a pro-fragrance compound of the formula (I). Furthermore, the invention relates to compositions, a laundry product, a home care product, and an insect repellant, comprising the compound of formula (I). Also encompassed are a method for preparing the compound of formula (I) and uses of a compound of formula (I) for increasing the longlastingness of a fragrance, for increasing the stability and perception of a fragrance, and for improving the adhesion of a fragrance to textiles.

  本发明涉及前香料，涉及公式(I)的前香料化合物。此外，该发明涉及包含公式(I)化合物的组合物、洗涤产品、家用产品和驱虫剂。还包括一种制备公式(I)化合物的方法，以及利用公式(I)化合物增加香气的持久性、增加香气的稳定性和感知性，以及改善香气附着在纺织品上的用途。
• Cosmetic compositions
  申请人：Symrise AG

  公开号：EP2745878A1

  公开（公告）日：2014-06-25

  Suggested is a cosmetic compositions comprising (a) a crosspolymer obtained from copolymerisation of at least two different polyols and at least one dicarboxylic acid and (b) at least one fragrance.

  建议的是一种化妆品组合物，包括 (a) 由至少两种不同的多元醇和至少一种二羧酸共聚得到的交联聚合物，以及 (b) 至少一种香料。
• BITTER TASTE MODIFIERS INCLUDING SUBSTITUTED 1-BENZYL-3-(1-(ISOXAZOL-4-YLMETHYL)-1H-PYRAZOL-4-YL)IMIDAZOLIDINE-2,4-DIONES AND COMPOSITIONS THEREOF
  申请人：SENOMYX, INC.

  公开号：US20160376263A1

  公开（公告）日：2016-12-29

  The present invention includes compounds and compositions known to modify the perception of bitter taste, and combinations of said compositions and compounds with additional compositions, compounds, and products. Exemplary compositions comprise one or more of the following: cooling agents; inactive drug ingredients; active pharmaceutical ingredients; food additives or foodstuffs; flavorants, or flavor enhancers; food or beverage products; bitter compounds; sweeteners; bitterants; sour flavorants; salty flavorants; umami flavorants; plant or animal products; compounds known to be used in pet care products; compounds known to be used in personal care products; compounds known to be used in home products; pharmaceutical preparations; topical preparations; cannabis-derived or cannabis-related products; compounds known to be used in oral care products; beverages; scents, perfumes, or odorants; compounds known to be used in consumer products; silicone compounds; abrasives; surfactants; warming agents; smoking articles; fats, oils, or emulsions; and/or probiotic bacteria or supplements.

  本发明涵盖已知用于改变苦味感知的化合物和组合物，以及所述组合物和化合物与额外的组合物、化合物和产品的组合。示例组合物包括以下一种或多种：冷却剂；无活性药物成分；活性药用成分；食品添加剂或食品；调味剂或调味增强剂；食品或饮料产品；苦味化合物；甜味剂；苦味剂；酸味调味剂；咸味调味剂；鲜味调味剂；植物或动物产品；已知用于宠物护理产品中的化合物；已知用于个人护理产品中的化合物；已知用于家用产品中的化合物；制药制剂；局部制剂；大麻衍生或与大麻相关的产品；已知用于口腔护理产品中的化合物；饮料；香味、香水或除臭剂；已知用于消费品中的化合物；硅化合物；磨料；表面活性剂；发热剂；吸烟物品；脂肪、油脂或乳化剂；和/或益生菌或补充剂。
• STABILIZATION OF ACTIVE METAL CATALYSTS AT METAL-ORGANIC FRAMEWORK NODES FOR HIGHLY EFFICIENT ORGANIC TRANSFORMATIONS
  申请人：The University of Chicago

  公开号：US20180361370A1

  公开（公告）日：2018-12-20

  Metal-organic framework (MOFs) compositions based on post¬synthetic metalation of secondary building unit (SBU) terminal or bridging OH or OH 2 groups with metal precursors or other post-synthetic manipulations are described. The MOFs provide a versatile family of recyclable and reusable single-site solid catalysts for catalyzing a variety of asymmetric organic transformations, including the regioselective boryiation and siiylation of benzyiic C—H bonds, the hydrogenation of aikenes, imines, carbonyls, nitroarenes, and heterocycles, hydroboration, hydrophosphination, and cyclization reactions. The solid catalysts can also be integrated into a flow reactor or a supercritical fluid reactor.

  基于后合成金属化的次级构建单元（SBU）端部或桥接的OH或OH2基团与金属前体或其他后合成操作的金属有机框架（MOFs）组成物被描述。这些MOFs提供了一系列多功能的可回收和可重复使用的单位固体催化剂，用于催化各种不对称有机转化，包括对苯基C—H键的区域选择性硼化和硅基化，烯烃、亚胺、醛酮、硝基芳烃和杂环化合物的加氢，氢硼化，氢磷化和环化反应。这些固体催化剂也可以集成到流动反应器或超临界流体反应器中。

表征谱图