庚酸异丁酯 | 7779-80-8

• 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: 庚酸异丁酯
• 英文名称: isobutyl heptanoate
• 英文别名: 2-methylpropyl heptanoate
• CAS: 7779-80-8
• 化学式: C₁₁H₂₂O₂
• mdl: MFCD00129707
• 分子量: 186.294
• InChiKey: HXJOYVPESRRCDB-UHFFFAOYSA-N

物化性质

• 熔点：
  -67.5°C (estimate)
• 沸点：
  220.8°C (estimate)
• 密度：
  0.8593
• LogP：
  4.23
• 物理描述：
  colourless liquid with a green odour
• 溶解度：
  soluble in most organic solvents
• 折光率：
  1.420-1.425
• 保留指数：
  1239;1227

计算性质

• 辛醇/水分配系数(LogP)：
  3.9
• 重原子数：
  13
• 可旋转键数：
  8
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.909
• 拓扑面积：
  26.3
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 海关编码：
  2915900000
• WGK Germany：
  2
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335

制备方法与用途

毒性：GRAS（FEMA）。

LD₅₀ > 5g/kg（大鼠，经口）。

使用限量：

• 无醇饮料：0.5～1.5 mg/kg
• 冷饮：2.4～10 mg/kg
• 糖果：7.0～25 mg/kg
• 焙烤制品：7.0～25 mg/kg

FDA，§172．515 规定使用适量为限。

化学性质： 这是一种无色液体，刚制得时具有特征性的丁香香气。沸点在209℃或95～97℃（压力1600Pa）之间。它溶于大多数有机溶剂。

天然存在于科涅克白兰地、葡萄白兰地和中国榅桲的皮中。

用途： 食品用香料。

生产方法： 可由庚酸与异丁醇直接酯化而得，也可以将庚酸与异丁醇在脱酯白屈菜种子的存在下，在20℃下保持3天而得。

反应信息

• 作为产物：
  描述：

  异丁醇 、 庚酰氯 在 N,N-二甲基苯胺 作用下， 生成 庚酸异丁酯
  参考文献：
  名称：

  Beckwith,A.L.J.; Thomas,C.B., Journal of the Chemical Society. Perkin transactions II, 1973, p. 861 - 872

  摘要：

  DOI：

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。
• METHOD FOR PRODUCING ISOBUTYLENE, METHOD FOR PRODUCING METHACRYLIC ACID, AND METHOD FOR PRODUCING METHYL METHACRYLATE
  申请人：MITSUBISHI RAYON CO., LTD.

  公开号：US20170129844A1

  公开（公告）日：2017-05-11

  Provided is a method for producing isobutylene with a high selectivity by a dehydration reaction of isobutanol. There are provided a method for producing isobutylene by dehydration of isobutanol, in which the dehydration of isobutanol is performed in a state where at least one of an organic acid and an organic acid ester is present in a reaction system, and methods for producing methacrylic acid and methyl methacrylate from the obtained isobutylene.

  提供了一种通过异丁醇的脱水反应高选择性地生产异丁烯的方法。提供了一种通过异丁醇的脱水反应生产异丁烯的方法，其中异丁醇的脱水在反应系统中至少存在有机酸和有机酸酯之一的状态下进行，以及从获得的异丁烯生产甲基丙烯酸和甲基丙烯酸甲酯的方法。
• Pyrrolopyridazinone Compound
  申请人：Hagihara Masahiko

  公开号：US20090036453A1

  公开（公告）日：2009-02-05

  The present invention discloses a pyrrolopyridazinone compound represented by the formula (1): wherein R 1 represents C 1 -C 2 alkyl group or halogeno C 1 -C 2 alkyl group, R 2 repersents C 3 -C 5 cycloalkyl group, (C 3 -C 5 cycloalkyl)C 1 -C 2 alkyl group or C 1 -C 3 alkyl group, R 3 represents hydrogen atom, or methylene group or cis-vinylene group for forming substituted oxygen-containing hetero ring in combination with group —O—R 2 , R 4 represents hydrogen atom, halogen atom, C 1 -C 8 alkyl group, C 2 -C 6 alkenyl group, C 2 -C 6 alkynyl group, hydroxy C 3 -C 6 alkenyl group, hydroxy C 3 -C 6 alkynyl group, C 1 -C 6 alkyl group substituted by substituent(s) selected from Substituent group (a), C 3 -C 6 cycloalkyl group which may be substituted by substituent(s) selected from Substituent group (b), “C 1 -C 3 alkyl group which is substituted by C 3 -C 6 cycloalkyl group which may be substituted by substituent(s) selected from Substituent group (b), and which may be substituted by a hydroxy group”, an aromatic ring group or heteroaromatic ring group each of which may be substituted by a substituent(s) selected from Substituent group (c) or “C 1 -C 2 alkyl group which is substituted by aromatic ring group or heteroaromatic ring group each of which may be substituted by group(s) selected from Substituent group (c), and which may be substituted by a hydroxy group”, Substituent group (a) represents a halogen atom, hydroxy group, cyano group, carboxy group, C 1 -C 5 alkoxy group, halogeno C 1 -C 4 alkoxy group, C 3 -C 6 cycloalkoxy group, (C 3 -C 6 cycloalkyl)C 1 -C 2 alkoxy group, C 1 -C 4 alkoxycarbonyl group, C 2 -C 4 alkanoyl group, C 2 -C 4 alkanoyloxy group or C 1 -C 4 alkyl-substituted amino group, Substituent group (b) represents a hydroxy group or a halogen atom, Substituent group (c) represents a halogen atom, a hydroxy group, a cyano group, a nitro group, a carboxy group, C 1 -C 5 alkoxy group, C 1 -C 4 alkoxycarbonyl group, C 2 -C 4 alkanoyloxy group, C 1 -C 4 alkyl-substituted amino group or a C 1 -C 4 alkyl group which may be substituted by a substituent(s) selected from the group consisting of (a halogen atom, a hydroxy group and a carboxy group), or a pharmaceutically acceptable salt thereof.

  本发明公开了一种由式（1）表示的吡咯吡啶二酮化合物：其中，R1代表C1-C2烷基或卤代C1-C2烷基，R2代表C3-C5环烷基、（C3-C5环烷基）C1-C2烷基或C1-C3烷基，R3代表氢原子，或与基团-O-R2结合形成取代含氧杂环的亚甲基或顺式乙烯基，R4代表氢原子、卤素原子、C1-C8烷基、C2-C6烯基、C2-C6炔基、羟基C3-C6烯基、羟基C3-C6炔基、由从取代基团（a）中选择的取代基团取代的C1-C6烷基，可由从取代基团（b）中选择的取代基团取代的C3-C6环烷基，可由从取代基团（b）中选择的取代基团取代的C1-C3烷基，且可由羟基取代，芳香环基或杂芳香环基，每个都可由从取代基团（c）中选择的取代基团取代或由取代基团（c）选择的基团取代的C1-C2烷基，且可由羟基取代，取代基团（a）表示卤素原子、羟基、氰基、羧基、C1-C5烷氧基、卤代C1-C4烷氧基、C3-C6环烷氧基、（C3-C6环烷基）C1-C2烷氧基、C1-C4烷氧羰基、C2-C4酰基、C2-C4酰氧基或C1-C4烷基取代的氨基基团，取代基团（b）表示羟基或卤素原子，取代基团（c）表示卤素原子、羟基、氰基、硝基、羧基、C1-C5烷氧基、C1-C4烷氧羰基、C2-C4酰氧基、C1-C4烷基取代的氨基基团或可由从由卤素原子、羟基和羧基组成的基团中选择的取代基团取代的C1-C4烷基，或其药学上可接受的盐。
• 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。

表征谱图