己酸异戊酯 | 2198-61-0

• 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: 己酸异戊酯
• 中文别名: 己酸3-甲基丁酯；己酸-3-甲基丁酯；己酸 3-甲基丁酯
• 英文名称: isopentyl hexanoate
• 英文别名: isoamyl hexanoate；3-methylbutyl hexanoate；isoamyl caproate
• CAS: 2198-61-0
• 化学式: C₁₁H₂₂O₂
• mdl: MFCD00027280
• 分子量: 186.294
• InChiKey: XVSZRAWFCDHCBP-UHFFFAOYSA-N

物化性质

• 熔点：
  -47°C (estimate)
• 沸点：
  222 °C(lit.)
• 密度：
  0.86 g/mL at 25 °C(lit.)
• 闪点：
  185 °F
• LogP：
  4.23
• 物理描述：
  Colourless liquid with a fruity odour
• 溶解度：
  Soluble in ethanol and fixed oils, insoluble in glycerol, propylene glycol and water
• 折光率：
  1.418 - 1.422
• 保留指数：
  1253;1238;1238;1240;1238;1233;1236;1243;1227;1229;1233;1238;1232;1234;1232;1234;1234;1238

计算性质

• 辛醇/水分配系数(LogP)：
  3.7
• 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

• 安全说明：
  S24/25
• WGK Germany：
  2
• 海关编码：
  29349990
• RTECS号：
  MO8389300
• 包装等级：
  III
• 危险类别：
  3
• 危险性防范说明：
  P210,P280,P370+P378,P403+P235,P501
• 危险品运输编号：
  1993
• 危险性描述：
  H225
• 储存条件：
  室温

SDS

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Section I.Chemical Product and Company Identification
Chemical Name n-Caproic Acid Isoamyl Ester
Portland OR
Synonym Iso-amyl n-Caproate
CH3(CH2)4COO(CH2)2CH(CH3)2
Chemical Formula
CAS Number 2198-61-0

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Section II. Composition and Information on Ingredients
Chemical Name CAS Number Percent (%) TLV/PEL Toxicology Data
n-Caproic Acid Isoamyl Ester 2198-61-0 ---------- Not available. Rabbit LD50 (dermal) >5000mg/kg
Rat LD50 (oral) >5000mg/kg

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Section III. Hazards Identification
Acute Health Effects No specific information is available in our data base regarding the toxic effects of this material for humans. However,
exposure to any chemical should be kept to a minimum. Skin and eye contact may result in irritation. May be harmful if
inhaled or ingested. Always follow safe industrial hygiene practices and wear proper protective equipment when handling
this compound.
Chronic Health Effects CARCINOGENIC EFFECTS : Not available.
MUTAGENIC EFFECTS : Not available.
TERATOGENIC EFFECTS : Not available.
DEVELOPMENTAL TOXICITY: Not available.
Repeated exposure to an highly toxic material may produce general deterioration of health by an accumulation in one or
many human organs.

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Section IV. First Aid Measures
Eye Contact
Check for and remove any contact lenses. IMMEDIATELY flush eyes with runing water for at least 15 minutes. keeping
eyelids open. COLD water may be used. DO NOT use an eye oitment. Flush eyes with running water for a minimum of
15 minutes, occasionally lifting the upper eyelids. Seek medical attention. Treat symptomatically and supportively.
Skin Contact After contact with skin, wash immediately with plenty of water. Gently and thorough wash the contaminated skin with
running water and non-abrasive soap. Be particularly careful to clean folds, crevices, creases and groin. COLD water
may be used. Cover the irritated skin with an emollient. Seek medical attention. Treat symptomatically and supportively.
Wash any contaminated clothing before reusing.
Inhalation If the victim is not breathing, perform artificial respiration. Loosen tight clothing such as a collar, tie, belt or waistband. If
breathing is difficult, oxygen can be administered. Seek medical attention. Treat symptomatically and supportively.
Ingestion INDUCE VOMITING by sticking finger in throat. Lower the head so that the vomit will not reenter the mouth and throat.
Loosen tight clothing such as a collar, tie, belt, or waistband. If the victim is not breathing, administer artificial respiration.
Examine the lips and mouth to ascertain whether the tissues are damaged, a possible indication that the toxic material
was ingested; the absence of such signs, however, is not conclusive. Seek immediate medical attention and, if possible,
show the chemical label. Treat symptomatically and supportively.

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Section V. Fire and Explosion Data
Not available.
Flammability Combustible. Auto-Ignition
Flash Points Flammable Limits
85°C (185°F). Not available.
Combustion Products
These products are toxic carbon oxides (CO, CO 2).
Fire Hazards
No specific information is available regarding the flammability of this compound in the presence of various materials.
Explosion Hazards Risks of explosion of the product in presence of mechanical impact: Not available.
Risks of explosion of the product in presence of static discharge: Not available.
No additional information is available regarding the risks of explosion.
Fire Fighting Media
SMALL FIRE: Use DRY chemicals, CO 2, water spray or foam.
and Instructions LARGE FIRE: Use water spray, fog or foam. DO NOT use water jet.
Continued on Next Page
n-Caproic Acid Isoamyl Ester

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Section VI. Accidental Release Measures
Spill Cleanup Combustible material.
Instructions Keep away from heat and sources of ignition. Mechanical exhaust required. Stop leak if without risk. Finish cleaning the
spill by rinsing any contaminated surfaces with copious amounts of water. Consult federal, state, and/or local authorities
for assistance on disposal.

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Section VII. Handling and Storage
Handling and Storage COMBUSTIBLE. Handle with caution and minimize exposure. Keep away from heat and sources of ignition. Mechanical
exhaust required. Avoid excessive heat and light. DO NOT ingest. Do not breathe gas, fumes, vapor or spray. Wear
Information
suitable protective clothing. If ingested, seek medical advice immediately and show the container or the label. Treat
symptomatically and supportively.
Always store away from incompatible compounds such as oxidizing agents.

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Section VIII. Exposure Controls/Personal Protection
Engineering Controls Provide exhaust ventilation or other engineering controls to keep the airborne concentrations of vapors below their
respective threshold limit value. Ensure that eyewash station and safety shower is proximal to the work-station location.
Personal Protection Splash goggles. Lab coat. Dust respirator. Boots. Gloves. Suggested protective clothing might not be sufficient; consult
a specialist BEFORE handling this product.
Exposure Limits Not available.

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Section IX. Physical and Chemical Properties
Physical state @ 20°C Colorless liquid. Solubility
Not available.
0.86
Specific Gravity
Molecular Weight Partition Coefficient
186.29 Not available.
Boiling Point Vapor Pressure
222°C (431.6°F) Not available.
Melting Point Not available. Vapor Density Not available.
Refractive Index Not available. Volatility Not available.
Critical Temperature Not available. Odor Not available.
Viscosity Not available. Taste Not available.

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Section X. Stability and Reactivity Data
Stability

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This material is stable if stored under proper conditions. (See Section VII for instructions)
Conditions of Instability
Avoid excessive heat and light.
Incompatibilities
Reactive with strong oxidizing agents.

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Section XI. Toxicological Information
RTECS Number MO8389300
Routes of Exposure Eye contact. Ingestion. Inhalation.
Toxicity Data Rabbit LD50 (dermal) >5000mg/kg
Rat LD50 (oral) >5000mg/kg
Chronic Toxic Effects CARCINOGENIC EFFECTS : Not available.
MUTAGENIC EFFECTS : Not available.
TERATOGENIC EFFECTS : Not available.
DEVELOPMENTAL TOXICITY: Not available.
Repeated exposure to an highly toxic material may produce general deterioration of health by an accumulation in one or
many human organs.
Acute Toxic Effects No specific information is available in our data base regarding the toxic effects of this material for humans. However,
exposure to any chemical should be kept to a minimum. Skin and eye contact may result in irritation. May be harmful if
inhaled or ingested. Always follow safe industrial hygiene practices and wear proper protective equipment when handling
this compound.
Continued on Next Page
n-Caproic Acid Isoamyl Ester

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Section XII. Ecological Information
Ecotoxicity Not available.
Environmental Fate Not available.

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Section XIII. Disposal Considerations
Recycle to process, if possible. Consult your local or regional authorities. You may be able to dissolve or mix material with
Waste Disposal
a combustible solvent and burn in a chemical incinerator equipped with an afterburner and scrubber system. Observe all
federal, state, and local regulations when disposing of the substance.

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Section XIV. Transport Information
DOT Classification Not a DOT controlled material (United States).
PIN Number Not applicable.
Proper Shipping Name
Not applicable.
Packing Group (PG) Not applicable.
DOT Pictograms

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Section XV. Other Regulatory Information and Pictograms
TSCA Chemical Inventory This compound is ON the EPA Toxic Substances Control Act (TSCA) inventory list.
(EPA)
WHMIS Classification
WHMIS CLASS B-3: Combustible liquid with a flash point between 35°C (100°F) and 93.3°C (200°F).
(Canada)
EINECS Number (EEC) 218-600-8
EEC Risk Statements Not available.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

制备方法与用途

含量分析

按酯测定法（OT-18）中方法一进行。所取试样量为1.2g，计算中的当量因子(e)取93.15。

毒性

GRAS(FEMA)。

使用限量

FEMA(mg/kg)：

• 软饮料：7.8
• 冷饮：14
• 糖果：17
• 焙烤食品：15
• 布丁类：3.7

适度为限（FDA §172．515，2000）。

食品添加剂最大允许使用量及最大允许残留量标准

添加剂中文名称	允许使用该种添加剂的食品中文名称	添加剂功能	最大允许使用量（g/kg）	最大允许残留量（g/kg）
己酸异戊酯	食品	食品用香料	用于配制香精的各香料成分不得超过在GB 2760中的最大允许使用量和最大允许残留量

化学性质

无色液体，具有苹果和菠萝般的香气。沸点为222℃，闪点88℃。溶于乙醇、非挥发性油和矿物油，不溶于丙二醇、水和甘油。

天然存在于葡萄酒和橙皮中。

用途

GB 2760—96规定为允许使用的食用香料，主要用于配制苹果、香蕉、菠萝和朗姆酒等型香精。

生产方法

由异戊醇和己酸酯化而成。

反应信息

• 作为产物：
  描述：

  异戊醇 、 己酸 在 异辛烷 、 Candida rugosa lipase (Type VII) 、 水 作用下， 反应 4.0h， 生成 己酸异戊酯
  参考文献：
  名称：

  Lipase-Catalyzed Synthesis of Ethyl Hexanoate in Microemulsion System

  摘要：

  本文研究了在十二烷基苯磺酸/异辛烷/水微乳液体系中脂肪酶催化合成己酸乙酯的过程。研究了多种参数对酯化反应的影响，包括w0（[H2O]/[表面活性剂]）值、反应时间、反应温度、油相溶剂以及微乳液体系中的缓冲溶液pH值。结果表明，合成己酸乙酯的最佳实验条件为：w0 = 4，反应时间4小时，反应温度40 ºC，缓冲溶液pH值为7。在这些条件下，己酸乙酯的转化率可达到98.5%。在十二烷基苯磺酸反向微乳液体系中，脂肪酶催化合成己酸乙酯具有三重机制，即酸催化、微乳液催化和酶催化。

  DOI：

  10.14233/ajchem.2013.15126

文献信息

• [EN] PROCESSES FOR PRODUCING CARBOXYLIC ACIDS<br/>[FR] PROCÉDÉS DE PRODUCTION D'ACIDES CARBOXYLIQUES
  申请人：EASTMAN CHEM CO

  公开号：WO2020205348A1

  公开（公告）日：2020-10-08

  Processes are disclosed for preparing carboxylic acids from organic esters, the processes comprising contacting an ester with water in the presence of an acid catalyst and a homogenizing solvent at conditions effective to form a carboxylic acid. The homogenizing solvent is present in an amount sufficient to form a single-phase reaction mixture comprising the ester, water, and homogenizing solvent. The homogenizing solvent may be selected from acetonitrile, dimethyl sulfoxide, and 1,4-dioxane.

  公开了从有机酯制备羧酸的过程，该过程包括在酸催化剂和均相溶剂存在下将酯与水接触，以形成羧酸的有效条件。均相溶剂以足够量存在，以形成包括酯、水和均相溶剂的单相反应混合物。均相溶剂可以选择自乙腈、二甲基亚砜和1,4-二氧六环。
• Active-releasing cyclic siloxanes
  申请人：Perry J. Robert

  公开号：US20050136021A1

  公开（公告）日：2005-06-23

  Cyclic siloxanes that contain releasable active ingredients are described. The active ingredient can be an alcohol or enolizable carbonyl-containing compound such as a ketone, aldehyde, or ester. The product siloxanes are useful in a variety of personal and household care products where slow or controlled release of active ingredient is desired. A preferred embodiment utilizes substituents that when released as active ingredients are fragrant.

  本文描述了含有可释放活性成分的环状硅氧烷。活性成分可以是醇或可烯化羰基含有化合物，如酮，醛或酯。该产品硅氧烷在需要缓慢或受控释放活性成分的各种个人和家庭护理产品中非常有用。一种首选实施方案利用了当作为活性成分释放时具有香味的取代基。
• Cyclic siloxane compositions for the release of active ingredients
  申请人：Perry J. Robert

  公开号：US20050136022A1

  公开（公告）日：2005-06-23

  Cyclic siloxanes that contain releasable active ingredients are described. The active ingredient can be an alcohol or enolizable carbonyl-containing compound such as a ketone, aldehyde, or ester. The product siloxanes are useful in a variety of personal and household care products where slow or controlled release of active ingredient is desired. A preferred embodiment utilizes substituents that when released as active ingredients are fragrant.

  描述了含有可释放活性成分的环状硅氧烷。活性成分可以是醇或可烯化羰基含有化合物，如酮，醛或酯。产品硅氧烷在需要缓慢或控制释放活性成分的各种个人和家庭护理产品中非常有用。首选实施方式利用当作为活性成分释放时具有芳香性的取代基。
• COMPOSITION CONTAINING REDUCED COENZYME Q10, AND MANUFACTURING AND STABILISING METHODS THEREFOR
  申请人：Yamaguchi Takao

  公开号：US20130142767A1

  公开（公告）日：2013-06-06

  The present invention relates to a method of producing reduced coenzyme Q10, including reducing oxidized coenzyme Q10 using a reducing agent in terpenes that can highly dissolve oxidized coenzyme Q10 and reduced coenzyme Q10 in the co-existence of at least one kind of additive selected from the group consisting of alcohols, water, a surfactant and diacylglycerol. In addition, the present invention relates to a composition comprising terpenes, a reducing agent, reduced coenzyme Q10 and at least one kind selected from the group consisting of alcohols, water, a surfactant and diacylglycerol, and a method of stabilizing reduced coenzyme Q10 comprising preparing the composition.

  本发明涉及一种生产还原辅酶Q10的方法，包括使用一种在萜烯中高度溶解氧化辅酶Q10和还原辅酶Q10的还原剂，同时存在至少一种来自醇类、水、表面活性剂和二酰基甘油组的添加剂。此外，本发明涉及一种组合物，包括萜烯、还原剂、还原辅酶Q10和至少一种来自醇类、水、表面活性剂和二酰基甘油组的选择性添加剂，以及一种稳定还原辅酶Q10的方法，包括制备该组合物。
• Polymerizable composition, optical material comprising the composition and method for producing the material
  申请人：——

  公开号：US20040254258A1

  公开（公告）日：2004-12-16

  A cured matter obtained by polymerizing and curing a polymerizable composition comprising a compound having at least one episulfide in a molecule is reduced in an odor by adding a perfume to the polymerizable composition comprising the compound having at least one episulfide in a molecule. A cloudiness of the lens is removed by raising a purity of sulfur to 98% or more. A reduction in a chlorine content of the sulfur compound described above to 0.1% by weight or less elevates an oxidation resistance and a light fastness of the high refractive index optical material and improves a color tone thereof. An optical product having a high refractive index and a high-degree transparency is provided by subjecting the composition in advance to deaerating treatment at 0 to 100° C. for one minute to 24 hours under a reduced pressure of 0.001 to 50 torr.

  通过聚合和固化至少含有一种环硫醚的化合物的可聚合组合物获得的治愈物质，通过向至少含有一种环硫醚的化合物的可聚合组合物中添加香水来减少其气味。通过将硫的纯度提高到98％或更高，可以消除镜片的混浊。将上述硫化合物的氯含量降低至0.1％或更低可以提高高折射率光学材料的氧化抗性和耐光性，并改善其色调。通过在0至100°C下将组合物事先进行脱气处理，以在0.001至50 torr的减压下持续1分钟至24小时，可提供具有高折射率和高度透明度的光学产品。

表征谱图