4-methylpentyl 4-methylpentanoate | 35852-42-7

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 脂肪酰基
• 英文名称: 4-methylpentyl 4-methylpentanoate
• 英文别名: Me2CHCH2CH2COO(CH2)3CHMe2；4-methyl-valeric acid isohexyl ester；4-Methyl-valeriansaeure-isohexylester；Isoheexyl-isocaproat；4-Methylpentyl 4-methylvalerate
• CAS: 35852-42-7
• 化学式: C₁₂H₂₄O₂
• 分子量: 200.321
• InChiKey: BQOKYGYERMXUDU-UHFFFAOYSA-N

物化性质

• 沸点：
  222.0±8.0 °C(Predicted)
• 密度：
  0.867±0.06 g/cm3(Predicted)
• LogP：
  4.591 (est)
• 保留指数：
  1315

计算性质

• 辛醇/水分配系数(LogP)：
  3.8
• 重原子数：
  14
• 可旋转键数：
  8
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.92
• 拓扑面积：
  26.3
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• WGK Germany：
  3

反应信息

• 作为产物：
  描述：

  4-甲基-1-戊醇 在 盐酸 、 双氧水 、 lithium bromide 作用下， 以 水 为溶剂， 以98%的产率得到4-methylpentyl 4-methylpentanoate
  参考文献：
  名称：

  Selective oxidation of primary alkanols into the “symmetrical” esters with the H2O2-MBr-HCl system

  摘要：

  使用H2O2-MBr（M = Li、Na、K）-HCl体系在水中对线性或支链的初级醇进行氧化，几乎可以定量获得相应的“对称”酯。

  DOI：

  10.1007/s11172-011-0050-x

文献信息

• From Esters to Alcohols and Back with Ruthenium and Osmium Catalysts
  作者：Denis Spasyuk、Samantha Smith、Dmitry G. Gusev

  DOI：10.1002/anie.201108956

  日期：2012.3.12

  There and back again: Hydrogenation of esters and the reverse reaction of dehydrogenative coupling of alcohols are efficiently catalyzed by dimeric complexes of Ru and Os under neutral conditions. The Os dimer (see picture) is an outstanding catalyst for the hydrogenation of alkenoates and triglycerides, and allows production of fatty alcohols from olive oil. This complex converts ethanol into ethyl

  反复进行：在中性条件下，Ru和Os的二聚配合物可有效催化酯的氢化和醇的脱氢偶联的逆反应。Os二聚体（参见图片）是用于链烷酸酯和甘油三酸酯加氢的出色催化剂，并允许从橄榄油中生产脂肪醇。该配合物在回流下将乙醇转化为乙酸乙酯和氢气。
• 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。
• Oxidation of alkanols into “symmetric” esters with the system Ce(SO4)2—LiBr
  作者：G. I. Nikishin、L. L. Sokova、N. I. Kapustina

  DOI：10.1007/s11172-010-0006-6

  日期：2009.2

  A method for the synthesis of “symmetric” esters based on the oxidation of primary straight-and iso-chain aliphatic alcohols C6 —C11 with the system Ce(SO4)2—LiBr in water has been suggested.

  提出了一种合成“对称”酯的方法，该方法基于在水中使用Ce(SO4)2—LiBr体系对C6—C11的原料直链和异链脂肪醇进行氧化。
• COMPOUNDS USEFUL AS MODULATORS OF TRPM8
  申请人：Senomyx, Inc.

  公开号：US20170096418A1

  公开（公告）日：2017-04-06

  The present disclosure relates to compounds which are useful as cooling sensation compounds.

  本公开涉及作为冷感化合物有用的化合物。
• Oxidations of Alcohols, Aldehydes, and Diols Using NaBr and Selectfluor
  作者：Harshit Joshi、Debobrata Paul、Shyam Sathyamoorthi

  DOI：10.1021/acs.joc.3c01307

  日期：2023.8.4

  We present protocols for the oxidation of alcohols and aldehydes and for the oxidative cyclization of diols which use a combination of Selectfluor and NaBr. For most substrates, the optimal solvent system is a 1:1 mixture of CH3CN/H2O, but, in select cases, biphasic 1:1 mixtures of EtOAc/H2O or CH2Cl2/H2O are superior. This procedure is operationally simple, uses inexpensive and readily available reagents

  我们提出了使用 Selectfluor 和 NaBr 组合的醇和醛的氧化以及二醇的氧化环化方案。对于大多数基材，最佳溶剂系统是 CH3CN/H2O 的 1：1 混合物，但在某些情况下，EtOAc/ 或 CH2Cl2/ 的双相 1：1 混合物更优。该程序操作简单，使用廉价且容易获得的试剂，并且可以耐受各种官能团。机理研究表明，活性氧化剂是次溴酸，由 Selectfluor 在水性环境中几乎瞬时氧化 Br– 产生。