2-乙基丁酸(E)-3,7-二甲基辛-2,6-二烯基酯 | 73019-14-4

• 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: 2-乙基丁酸(E)-3,7-二甲基辛-2,6-二烯基酯
• 中文别名: (E)-3,7-二甲基辛-2,6-二烯基醇2-乙基丁酸酯；2-乙基丁酸香叶酯；甲基{6-[(2-甲基丙基)亚硫酰基&lt亚磺酰&gt]-1H-苯并咪唑-2-基}氨基甲酸酯
• 英文名称: Geranyl 2-ethylbutyrate
• 英文别名: [(2E)-3,7-dimethylocta-2,6-dienyl] 2-ethylbutanoate
• CAS: 73019-14-4
• 化学式: C₁₆H₂₈O₂
• 分子量: 252.39
• InChiKey: PFVYLGTZGQUUOT-SDNWHVSQSA-N

物化性质

• 沸点：
  328.7±21.0 °C(Predicted)
• 密度：
  0.890±0.06 g/cm3(Predicted)
• LogP：
  6.05
• 折光率：
  1.449-1.458

计算性质

• 辛醇/水分配系数(LogP)：
  5.2
• 重原子数：
  18
• 可旋转键数：
  9
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.69
• 拓扑面积：
  26.3
• 氢给体数：
  0
• 氢受体数：
  2

制备方法与用途

毒性：GRAS（FEMA）。

使用限量：

• 无醇饮料：10.0 mg/kg；
• 冷饮、含醇饮料：40.0 mg/kg；
• 涂抹食品、布丁类：50.0 mg/kg；
• 糖果：75.0 mg/kg；
• 烤制品：100 mg/kg。

用途：食品用香料。

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。
• 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。
• Compounds useful as modulators of TRPM8
  申请人：Senomyx, Inc.

  公开号：US10392371B2

  公开（公告）日：2019-08-27

  Provided herein are compounds which are useful as cooling sensation compounds.

  本文提供的化合物可用作冷感化合物。
• Systems, apparatus, and methods for analyzing and predicting cellular pathways
  申请人：Massachusetts Institute of Technology

  公开号：US10446259B2

  公开（公告）日：2019-10-15

  Integrative analysis of metabolites is essential to obtain a comprehensive view of dysregulated biological pathways leading to a disease. Despite the great potential of metabolites their system level analysis has been limited. Global measurements of the metabolites by liquid chromatography-mass spectrometry (MS) detects metabolites features changing in a disease. However, identification of each feature is a bottleneck in metabolomics, in which a fraction of them are identified via tandem MS. Consequently, the scarcity of these data add additional barriers to decipher their biological meaning, especially in relation to other 'omic data such as proteomics. To address these challenges, a novel network-based approach called PIUMet is described. PIUMet infers dysregulated pathways and components from the differential metabolite features between control and disease systems without the need for the prior identification. The application of PIUMet is demonstrated by integrative analysis of untargeted lipid profiling data of a cell line model of Huntington's disease. The results show that PIUMet inferred dysregulation of sphingolipid metabolism in the disease cells. Additionally, PIUMet identified disease-modifying metabolite in the pathway that remained undetected experimentally. Furthermore, the lipidomic data of these cell lines was integrated with global phospho-proteomic ones. Integrative analysis of these data using PIUMet was shown to systematically lead to identifying dysregulated proteins in the disease cells that cannot be distinguished with individual analysis of each dataset.

  代谢物的综合分析对于全面了解导致疾病的失调生物通路至关重要。尽管代谢物具有巨大的潜力，但其系统级分析一直受到限制。通过液相色谱-质谱法（MS）对代谢物进行全面测量，可以检测出疾病中代谢物的变化特征。然而，每个特征的鉴定是代谢组学的一个瓶颈，其中只有一小部分是通过串联质谱鉴定的。因此，这些数据的稀缺性为解读其生物学意义增加了额外的障碍，特别是与蛋白质组学等其他 "omic "数据相比。为了应对这些挑战，本文介绍了一种名为 PIUMet 的基于网络的新方法。PIUMet 可从对照组和疾病组之间不同的代谢物特征中推断出失调的通路和成分，而无需事先进行识别。通过综合分析亨廷顿氏病细胞系模型的非靶向脂质分析数据，展示了 PIUMet 的应用。结果表明，PIUMet 可以推断疾病细胞中的鞘脂代谢失调。此外，PIUMet 还在通路中发现了实验未检测到的可改变疾病的代谢物。此外，这些细胞系的脂质组数据还与全局磷蛋白组数据进行了整合。结果表明，使用 PIUMet 对这些数据进行整合分析，可以系统地识别出疾病细胞中的失调蛋白质，而这些蛋白质是无法通过对每个数据集的单独分析来区分的。
• High intensity sweeteners
  申请人：Firmenich Incorporated

  公开号：US11357246B2

  公开（公告）日：2022-06-14

  Disclosed herein are compounds having structural Formula (I), or salts thereof. These compounds are useful as sweet tasting agents and/or sweetness enhancers. Also disclosed are compositions comprising the present compounds and methods of increasing the sweet taste of ingestible compositions. Furthermore, methods for preparing the compounds are also disclosed.

  本文公开了具有结构式（I）的化合物或其盐类。这些化合物可用作甜味剂和/或甜味增强剂。还公开了包含本化合物的组合物以及增加可食用组合物甜味的方法。此外，还公开了制备这些化合物的方法。