辛酸庚酯 | 4265-97-8

• 物质功能分类: 香精与香料 - 合成香料 - 羧酸及酯类香料
• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 脂肪酰基
• 中文名称: 辛酸庚酯
• 英文名称: 2-heptyl octanoate
• 英文别名: heptyl caprylate；octanoic acid heptyl ester；Octansaeure-hepthylester；Octansaeure-heptylester；Heptyl octanoate；Caprylsaeure-heptylester
• CAS: 4265-97-8
• 化学式: C₁₅H₃₀O₂
• 分子量: 242.402
• InChiKey: TZXWLJYLYILFGM-UHFFFAOYSA-N

物化性质

• 熔点：
  -10.6°C
• 沸点：
  290℃
• 密度：
  0.866
• 闪点：
  130℃
• LogP：
  6.55
• 物理描述：
  Liquid
• 溶解度：
  insoluble in water
• 折光率：
  1.434
• 保留指数：
  1666;1666

计算性质

• 辛醇/水分配系数(LogP)：
  5.9
• 重原子数：
  17
• 可旋转键数：
  13
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.93
• 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

制备方法与用途

毒性：GRAS(FEMA)。

使用限量：

• FEMA：软饮料1.0 mg/kg。
• FDA，§172．515：适量为限。

化学性质：无色油状液体，具有青草香气。沸点分别为291℃和160℃（在1762Pa下）。不溶于水，可溶于乙醇。

用途：食品用香料。

生产方法：由正庚醇与正辛酸直接酯化而得。

反应信息

• 作为反应物：
  描述：

  辛酸庚酯 、 ((6-bromohexyl)oxy)dimethylsilane 在 BrF(F₃s)₂ borane 作用下， 以 甲苯 为溶剂， 以95 %的产率得到6-Bromohexoxy-(1-heptoxyoctoxy)-dimethylsilane
  参考文献：
  名称：

  [EN] IONIZABLE CATIONIC LIPIDS INCORPORATING SILICON
  [FR] LIPIDES CATIONIQUES IONISABLES COMPRENANT DU SILICIUM

  摘要：

  The invention relates to a novel ionizable cationic lipid family incorporating silicon, which belongs to the trademark LipexSil™ 1st generation lipids wherein at least one of the two side chains contains silyl acetal linker. Lipids containing silyl acetal linker(s) so far are unprecedented in the art and are effective as ionizable cationic lipids in the formulation of empty or loaded lipid nanoparticles (LNPs). The novel linkers according to the invention are designed by means of borane catalysts [WO 2022/129966]. The invention describes the synthesis of the lipids of formula (I), formation and characterization of nanoparticles and biological experiments demonstrating that the lipid nanoparticles prepared with these novel lipids can efficiently deliver their cargo (e.g. RNA, DNA, mRNA, siRNA, pDNA, circular DNA, small biologically active molecules) into the cells.

  公开号：

  WO2024023174A2
• 作为产物：
  描述：

  辛酸酐 在 碘 、 臭氧 、 mercury(II) oxide 作用下， 生成 辛酸庚酯
  参考文献：
  名称：

  Oxidation of carboxylic acids and anhydrides to symmetrical esters with higher valency iodine

  摘要：

  DOI：

  10.1021/jo00834a075

文献信息

• 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。
• Boosting the Catalytic Performance of Metal-Organic Frameworks for Steroid Transformations by Confinement within a Mesoporous Scaffold
  作者：Francisco G. Cirujano、Ignacio Luz、Mustapha Soukri、Cedric Van Goethem、Ivo F. J. Vankelecom、Marty Lail、Dirk E. De Vos

  DOI：10.1002/anie.201706721

  日期：2017.10.16

  crystallization achieves selective confinement of metal–organic framework (MOF) nanocrystals within mesoporous materials, thereby rendering active sites more accessible compared to the bulk‐MOF and enhancing the chemical and mechanical stability of MOF nanocrystals. (Zr)UiO‐66(NH2)/SiO2 hybrid materials were tested as efficient and reusable heterogeneous catalysts for the synthesis of steroid derivatives,

  固态结晶实现了将金属-有机骨架（MOF）纳米晶体选择性地限制在介孔材料中，从而使活性位点与块状MOF相比更容易接近，并增强了MOF纳米晶体的化学和机械稳定性。（Zr）UiO-66（NH 2）/ SiO 2杂化材料被测试为合成类固醇衍生物的有效且可重复使用的多相催化剂，性能优于整体（Zr）UiO-66（NH 2）MOF。对于甾族化合物的转化，在密闭的MOF中存在的分散的Zr位点的催化活性与中孔SiO 2的负载之间存在明显的相关性。
• NOVEL ALKANETHIOIC ACID DERIVATIVE AND PERFUME COMPOSITION CONTAINING THE SAME
  申请人：T. HASEGAWA CO., LTD.

  公开号：US20200290958A1

  公开（公告）日：2020-09-17

  An alkanethioic acid derivative capable of imparting a characteristic aroma or flavor to fragrances and cosmetics, and foods and beverages; and a perfume composition comprising the alkanethioic acid derivative as an active ingredient. S-alkyl 5-[(1-alkoxy)ethoxy]alkanethioate represented by formula (1), and a perfume composition comprising the S-alkyl 5-[(1-alkoxy)ethoxy]alkanethioate represented by formula (1) as an active ingredient. In the formula (1), R 1 represents an alkyl group having 1 to 9 carbon atoms, R2 represents an alkyl group having 2 to 4 carbon atoms, and R3 represents a methyl group or an ethyl group.

  一种烷硫酸衍生物，能够赋予香水、化妆品、食品和饮料特有的香气或风味；以及一种香水组合物，其包括所述烷硫酸衍生物作为活性成分。公式（1）表示的S-烷基5-[(1-烷氧基)乙氧基]烷硫酸酯，以及包括公式（1）表示的S-烷基5-[(1-烷氧基)乙氧基]烷硫酸酯作为活性成分的香水组合物。在公式（1）中，R1代表具有1至9个碳原子的烷基基团，R2代表具有2至4个碳原子的烷基基团，R3代表甲基基团或乙基基团。
• Essential oil produced by Chrysosporium xerophilum in coconut
  作者：Judith L. Kinderlerer、Paul V. Hatton、Amanda J. Chapman、Malcolm E. Rose

  DOI：10.1016/0031-9422(88)80658-7

  日期：1988.1

  Chrysosporium xerophilum . Sixty per cent of the volatiles were aliphatic methyl ketones (C 5 -C 13 ), esters and secondary alcohols whilst 38% were present as free medium chain length fatty acids (C 6 -C 12 ). A new class of ester, 2-heptyl esters of C 8 ,C 10 and C 12 fatty acids, was identified by GC-MS and confirmed by synthesis. It is suggested that ester formation, ketone formation and alkane synthesis

  摘要 干枯金孢菌将椰子发酵 9 个月后生产了一种精油 (0.3% v/w)。60% 的挥发物是脂肪族甲基酮（C 5 -C 13 ）、酯类和仲醇，而 38% 以游离的中链脂肪酸（C 6 -C 12 ）形式存在。一类新的酯，即 C 8 、C 10 和 C 12 脂肪酸的 2-庚酯，通过 GC-MS 进行鉴定并通过合成进行确认。建议酯形成、酮形成和烷烃合成是去除中链脂肪酸（C 6 -C 12 ）的机制，如果允许其在底物中积累，将对真菌有毒。
• NOVEL ESTERS, AND USE THEREOF
  申请人：Kawa Rolf

  公开号：US20120100197A1

  公开（公告）日：2012-04-26

  The invention relates to esters of general formula (I) R 1 —C(═O)—O—R 2 , wherein (1) R 1 represents a linear alkyl radical having 7 to 9 carbon atoms and R 2 represents a linear alkyl radical having 9 to 10 carbon atoms or (2) R 1 is a linear alkyl radical having 8 to 9 carbon atoms and R 2 is a linear alkyl radical having 8 carbon atoms, or (3) R 1 is a linear alkyl radical having 7 to 9 carbon atoms and R 2 is a linear alkyl radical having 7 carbon atoms, or (4) R 1 is an alkyl radical having 7 or 8 carbon atoms and R 2 is an alkyl radical having 9 carbon atoms where, if R 1 is a linear alkyl radical, R 2 is a branched alkyl radical, or, if R 1 is a branched alkyl radical, R 2 is a linear alkyl radical or (5) R 1 represents an alkyl radical having 8 carbon atoms and R 2 is an alkyl radical having 8 carbon atoms, where, if R 1 is a linear alkyl radical, R 2 is a branched alkyl radical, or, if R 1 is a branched alkyl radical, R 2 is a linear alkyl radical, or n-octyl isooctanoate, n-dec I isooctanoate, n-decyl isononanoate, isononyl n-decanoate, n-heptyl n-dodecanoate or isononyl isooctanoate.

  该发明涉及通式（I）R1—C（═O）—O—R2的酯，其中（1）R1代表具有7到9个碳原子的直链烷基基团，R2代表具有9到10个碳原子的直链烷基基团，或（2）R1是具有8到9个碳原子的直链烷基基团，R2是具有8个碳原子的直链烷基基团，或（3）R1是具有7到9个碳原子的直链烷基基团，R2是具有7个碳原子的直链烷基基团，或（4）R1是具有7或8个碳原子的烷基基团，R2是具有9个碳原子的烷基基团，如果R1是直链烷基基团，则R2是支链烷基基团，或者如果R1是支链烷基基团，则R2是直链烷基基团，或（5）R1代表具有8个碳原子的烷基基团，R2代表具有8个碳原子的烷基基团，如果R1是直链烷基基团，则R2是支链烷基基团，或者如果R1是支链烷基基团，则R2是直链烷基基团，或正辛基异辛酸酯，正十基异辛酸酯，正十基异壬酸酯，异壬基正癸酸酯，正庚基正十二酸酯或异壬基异辛酸酯。

表征谱图