己酸异戊酯

己酸异戊酯 基本信息
CAS号 2198-61-0 分子式 C11H22O2
分子量 186.29100 精确质量 　186.16200
PSA 　26.30000 LogP 　3.15600
我要卖该产品 我要采购该产品
充值推广 查看更多供应商
目录
基本信息 制备方法与用途 物化性质 安全信息 合成路线 化学图谱 毒性 MSDS 结构与计算数据 上下游

基本信息 展开↓

CAS号：
2198-61-0
3D弹球模型：
立即前往扯扯看
分子式：
C11H22O2
分子量：
186.29100
中文名称：
己酸异戊酯
英文名称：
3-methylbutyl hexanoate
中文别名：
己酸异戊酯;
己酸-3-甲基丁酯
英文别名：
3-methylbutyl hexanoate;
Isopentyl-n-hexanoate;
Hexansaeure-isopentylester;
Isoamyl Hexanoate;
IsoaMyl Hexanoate (contains 2-Methylbutyl Hexanoate);
ISOAMYL HEXANOATE;
hexanoic acid,3-methylbutyl ester;
hexanoic acid isopentyl ester;
Isopentyl alcohol,hexanoate;
Isopentyl hexanoate;
ISOPENTYL HEXANOATE;
Isoamyl caproate;
Isopentyl caproate
精确分子量/精确质量：
186.16200
极性分子表面积/PSA：
26.30000
油水分配系数/LogP：

LogP值指的是某物质在正辛醇/水两相体系中的分配系数的对数值，反映了物质在油水两相中的分配情况。其中、LogP值越大，说明该物质越亲油；反之，LogP值越小，则说明该物质越亲水。
贝尔斯坦号/MDL：
MFCD00027280
EINECS：
218-600-8
PubChem：
24900840
InChI：
InChI=1/C11H22O2/c1-4-5-6-7-11(12)13-9-8-10(2)3/h10H,4-9H2,1-3H3

生产制备方法及用途展开↓

制备方法

由异戊醇和己酸酯化而成

合成制备方法

由异戊醇和己酸酯化而成

用途简介

GB 2760—96规定为允许使用的食用香料。主要用以配制苹果、香蕉、菠萝和朗姆酒等型香精。还用作溶剂。

用途

GB 2760—96规定为允许使用的食用香料。主要用以配制苹果、香蕉、菠萝和朗姆酒等型香精。还用作溶剂。

物化性质展开↓

外观与性状：
黑色粉末
密度：
0.86 g/mL at 25 °C(lit.)
熔点：
250 - 251ºC
沸点：
222 °C(lit.)
闪点：
185 °F
折射率：
n20/D 1.42(lit.)
蒸汽压：
0.0861mmHg at 25°C
其它信息：

1.      性状：无色液体呈苹果和菠萝似香味。

2.      相对密度（g/mL,15/4ºC）：0.860

3.      相对蒸汽密度（g/mL,空气=1）：未确定

4.      熔点（ºC）：未确定

5.      沸点（ºC,常压）：222

6.      沸点（ºC,20mmHg）：未确定

7.      折射率（20ºC）：1.4180~1.422

8.      闪点（ºF）：185

9.      比旋光度（）： 未确定

10.   自燃点或引燃温度（ºC）：未确定

11.   蒸气压（kPa,100ºC）：未确定

12.   饱和蒸气压（kPa,20ºC）：未确定

13.   燃烧热（KJ/mol）：未确定

14.   临界温度（ºC）：未确定

15.   临界压力（KPa）：未确定

16.   油水（辛醇/水）分配系数的对数值：未确定

17.   爆炸上限（%,V/V）：未确定

18.   爆炸下限（%,V/V）：未确定

19.   溶解性：溶于乙醇、非挥发性油和矿物油，不溶于丙二醇、水和甘油。

安全信息展开↓

包装等级：
III
海关代码：
29349990
WGK_Germany：
2
德国有关水污染物质的分类清单
RTECS号：
MO8389300

合成路线查看所有的合成路线

  • 123-51-3

    异戊醇

  • +

  • 142-62-1

    己酸

  • →

  • 2198-61-0

    己酸异戊酯

化学图谱

  1. 己酸异戊酯核磁图(1HNMR)

  2. 己酸异戊酯Raman光谱

  3. 己酸异戊酯核磁图(13CNMR)

  4. 己酸异戊酯质谱(MS)

  5. 己酸异戊酯红外图谱(IR2)

  6. 己酸异戊酯红外图谱(IR1)

上一页 1/4 下一页

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
MO8389300
CHEMICAL NAME :
Hexanoic acid, isopentyl ester
CAS REGISTRY NUMBER :
2198-61-0
BEILSTEIN REFERENCE NO. :
1760611
LAST UPDATED :
199701
DATA ITEMS CITED :
4
MOLECULAR FORMULA :
C11-H22-O2
MOLECULAR WEIGHT :
186.33
WISWESSER LINE NOTATION :
5VO2Y1&1

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
Standard Draize test
ROUTE OF EXPOSURE :
Administration onto the skin
SPECIES OBSERVED :
Rodent - rabbit
REFERENCE :
FCTXAV Food and Cosmetics Toxicology. (London, UK) V.1-19, 1963-81. For publisher information, see FCTOD7. Volume(issue)/page/year: 17,825,1979 ** ACUTE TOXICITY DATA **
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
>5 gm/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
FCTXAV Food and Cosmetics Toxicology. (London, UK) V.1-19, 1963-81. For publisher information, see FCTOD7. Volume(issue)/page/year: 17,825,1979
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Administration onto the skin
SPECIES OBSERVED :
Rodent - rabbit
DOSE/DURATION :
>5 gm/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
FCTXAV Food and Cosmetics Toxicology. (London, UK) V.1-19, 1963-81. For publisher information, see FCTOD7. Volume(issue)/page/year: 17,825,1979
毒理学数据：

1、皮肤/眼睛刺激性：兔子，皮肤接触，标准Draize试验：500mg/24H，轻度反应
生态数据：

对水是稍微有害的，不要让未稀释或大量的产品接触地下水，水道或者污水系统，若无政府许可，勿将材料排入周围环境

MSDS 展开↓

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    
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
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.
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.
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
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.
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.
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.    
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.    
Section X.        Stability and Reactivity Data    
    Stability    
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.
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
Section XII.        Ecological Information    
    Ecotoxicity        Not available.    
    Environmental Fate        Not available.    
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.
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
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.    

SECTION 16 - ADDITIONAL INFORMATION
N/A

分子结构与计算化学数据展开↓

分子结构数据

1、   摩尔折射率：54.74

2、   摩尔体积（cm3/mol）：213.9

3、   等张比容（90.2K）：491.9

4、   表面张力（dyne/cm）：27.9

5、 极化率（10-24cm3）：21.70

计算化学数据

1.疏水参数计算参考值（XlogP）:3.7

2.氢键供体数量:0

3.氢键受体数量:2

4.可旋转化学键数量:8

5.互变异构体数量:无

6.拓扑分子极性表面积26.3

7.重原子数量:13

8.表面电荷:0

9.复杂度:130

10.同位素原子数量:0

11.确定原子立构中心数量:0

12.不确定原子立构中心数量:0

13.确定化学键立构中心数量:0

14.不确定化学键立构中心数量:0

15.共价键单元数量:1

上下游相关产品

上游产品

更多

  • 123-51-3

    异戊醇

  • 142-62-1

    己酸

立即下载安装“化学加”APP
专业、功能强大，随时调用更加方便
下载APP