3-苯基-2-丙烯酸-2-丙烯基酯

3-苯基-2-丙烯酸-2-丙烯基酯 基本信息
CAS号 1866-31-5 分子式 C12H12O2
分子量 188.22200 精确质量  188.08400
PSA  26.30000 LogP  2.42900

等价的CAS号:

1866-31-5,56289-55-5,56289-56-6

基本信息 展开↓

CAS号:
1866-31-5
3D弹球模型:
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分子式:
C12H12O2
分子量:
188.22200
中文名称:
3-苯基-2-丙烯酸-2-丙烯基酯
英文名称:
ALLYL CINNAMATE
中文别名:
3-苯基-2-丙烯酸-2-丙烯基酯;
3-苯基丙烯酸烯丙酯;
肉桂酸丙烯酯;
桂皮酸丙烯酯;
桂酸烯丙酯;
肉桂酸烯丙酯
英文别名:
ALLYL CINNAMATE;
Wln: 1U2ov1U1r;
(E)-cinnamic acid allyl ester;
trans-allyl cinnamate;
allyl3-phenylacrylate;
allyl trans-cinnamate;
(E)-allyl cinnamate;
propenylcinnamate;
prop-2-enyl 3-phenylacrylate;
Allyl 3-phenylacrylate;
Allyl Cinnamate;
FEMA 2022;
Cinnamic Acid Allyl Ester;
ally 3-phenylpropenoate
精确分子量/精确质量:
188.08400
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:
MFCD00026105
EINECS:
217-477-8
InChI:
The Key: KCMITHMNVLRGJU-UHFFFAOYSA-N

生产制备方法及用途展开↓

制备方法


由桂酸和烯丙醇在浓硫酸存在下酯化而成。

合成制备方法


由桂酸和烯丙醇在浓硫酸存在下酯化而成。

用途简介


GB 2760--1996规定为允许使用的食用香料。主要用于配制浆果、葡萄和桃子等水果型香精。用于焙烤制品和糖果等。

用途


GB 2760--1996规定为允许使用的食用香料。主要用于配制浆果、葡萄和桃子等水果型香精。用于焙烤制品和糖果等。

物化性质展开↓

外观与性状:
无色至淡黄色液体
密度:
1.053 g/mL at 25 °C(lit.)
沸点:
150-152 °C15 mm Hg(lit.)
闪点:
>230 °F
折射率:
n20/D 1.566(lit.)
蒸汽压:
0.00213mmHg at 25°C
存储条件/存储方法:
库房通风低温干燥,与食品原料分开存放
稳定性相关:

如果遵照规格使用和储存则不会分解,未有已知危险反应,避免氧化物

        

其它信息:

1.       性状:液体

2.       密度(g/mL,20ºC):1.053

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):未确定

6.       沸点(ºC13mmHg):150-152

7.       折射率:n20/D 1.566(lit.)

8.       闪点(°F):>230

9.       比旋光度(ºC):未确定

10.    自燃点或引燃温度(ºC):未确定

11.    蒸气压(kPa,25ºC):未确定

12.    饱和蒸气压(kPa,60ºC):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:不溶于水

安全信息展开↓

海关代码:
2916399090
WGK_Germany:
3
德国有关水污染物质的分类清单
危险类别码:
R22
安全说明:
S26-S36
RTECS号:
GD8050000
危险标志:
Xn: Harmful;

合成路线查看所有的合成路线

  • 140-10-3

    反式肉桂酸

  • +

  • 160788-62-5

    160788-62-5

  • ~99%

  • 1866-31-5

    3-苯基-2-丙烯酸-2-丙烯基酯

  • 140-10-3

    反式肉桂酸

  • +

  • 115491-93-5

    焦碳酸二烯丙基酯

  • ~99%

  • 1866-31-5

    3-苯基-2-丙烯酸-2-丙烯基酯

  • 14371-10-9

    反式肉桂醛

  • +

  • 107-18-6

    烯丙醇

  • ~99%

  • 1866-31-5

    3-苯基-2-丙烯酸-2-丙烯基酯

化学图谱

  1. 桂皮酸丙烯酯核磁图(1HNMR)

  2. 桂皮酸丙烯酯Raman光谱

  3. 桂皮酸丙烯酯核磁图(13CNMR)

  4. 桂皮酸丙烯酯质谱(MS)

  5. 桂皮酸丙烯酯红外图谱(IR1)

  6. 桂皮酸丙烯酯红外图谱(IR2)

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毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
GD8050000
CHEMICAL NAME :
Cinnamic acid, allyl ester
CAS REGISTRY NUMBER :
1866-31-5
LAST UPDATED :
199701
DATA ITEMS CITED :
4
MOLECULAR FORMULA :
C12-H12-O2
MOLECULAR WEIGHT :
188.24
WISWESSER LINE NOTATION :
1U2OV1U1R

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
Standard Draize test
ROUTE OF EXPOSURE :
Administration onto the skin
SPECIES OBSERVED :
Human
REFERENCE :
FCTXAV Food and Cosmetics Toxicology. (London, UK) V.1-19, 1963-81. For publisher information, see FCTOD7. Volume(issue)/page/year: 15,615,1977 ** ACUTE TOXICITY DATA **
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
1520 mg/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: 2,327,1964
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: 15,615,1977
毒理学数据:

1、皮肤/眼睛刺激性

标准的Draize试验:人,皮肤接触:20mg/48H

2、急性毒性:大鼠经口LD501520mg/kg;兔子经皮肤接触LD50:>5mg/kg

生态数据:

对水是稍微有危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 1: Identification of the substance/mixture and of the company/undertaking
  Product identifiers
    Product name        : Allyl cinnamate    
    REACH No.        : A registration number is not available for this substance as the substance    
    or its uses are exempted from registration, the annual tonnage does not
    require a registration or the registration is envisaged for a later
    registration deadline.
    CAS-No.        : 1866-31-5    
  Relevant identified uses of the substance or mixture and uses advised against
    Identified uses        : Laboratory chemicals, Manufacture of substances    
  
  

SECTION 2: Hazards identification
  Classification of the substance or mixture
  Classification according to Regulation (EC) No 1272/2008
    Acute toxicity, Oral (Category 4), H302
    For the full text of the H-Statements mentioned in this Section, see Section 16.
  Classification according to EU Directives 67/548/EEC or 1999/45/EC
    Xn Harmful        R22    
    For the full text of the R-phrases mentioned in this Section, see Section 16.
  Label elements
  Labelling according Regulation (EC) No 1272/2008
    Pictogram
    Signal word        Warning    
    Hazard statement(s)
    H302        Harmful if swallowed.    
    Precautionary statement(s)        none    
    Supplemental Hazard        none    
    Statements
  Other hazards - none

SECTION 3: Composition/information on ingredients
  Substances
    Synonyms        : Allyl 3-phenylacrylate    
    Formula        : C12H12O2    
    Molecular Weight        : 188,22 g/mol    
    CAS-No.        : 1866-31-5    
    EC-No.        : 217-477-8    
  Hazardous ingredients according to Regulation (EC) No 1272/2008
    Component        Classification        Concentration    
  Allyl cinnamate
    CAS-No.        1866-31-5        Acute Tox. 4; H302        <= 100 %    
    EC-No.        217-477-8    
  Hazardous ingredients according to Directive 1999/45/EC
    Component        Classification        Concentration    
  Allyl cinnamate
    CAS-No.        1866-31-5        Xn, R22        <= 100 %    
    EC-No.        217-477-8    
    For the full text of the H-Statements and R-Phrases mentioned in this Section, see Section 16

SECTION 4: First aid measures
  Description of first aid measures
  General advice
    Consult a physician. Show this safety data sheet to the doctor in attendance.
  If inhaled
    If breathed in, move person into fresh air. If not breathing, give artificial respiration. Consult a physician.
  In case of skin contact
    Wash off with soap and plenty of water. Consult a physician.
  In case of eye contact
    Flush eyes with water as a precaution.
  If swallowed
    Never give anything by mouth to an unconscious person. Rinse mouth with water. Consult a physician.
  Most important symptoms and effects, both acute and delayed
    The most important known symptoms and effects are described in the labelling (see section 2.2) and/or in
    section 11
  Indication of any immediate medical attention and special treatment needed
    no data available

SECTION 5: Firefighting measures
  Extinguishing media
  Suitable extinguishing media
    Use water spray, alcohol-resistant foam, dry chemical or carbon dioxide.
  Special hazards arising from the substance or mixture
    Carbon oxides
  Advice for firefighters
    Wear self contained breathing apparatus for fire fighting if necessary.
  Further information
    no data available

SECTION 6: Accidental release measures
  Personal precautions, protective equipment and emergency procedures
    Use personal protective equipment. Avoid breathing vapours, mist or gas. Ensure adequate ventilation.
    For personal protection see section 8.
  Environmental precautions
    Do not let product enter drains.
  Methods and materials for containment and cleaning up
    Soak up with inert absorbent material and dispose of as hazardous waste. Keep in suitable, closed
    containers for disposal.
  Reference to other sections
    For disposal see section 13.

SECTION 7: Handling and storage
  Precautions for safe handling
    Avoid contact with skin and eyes. Avoid inhalation of vapour or mist.
    For precautions see section 2.2.
  Conditions for safe storage, including any incompatibilities
    Store in cool place. Keep container tightly closed in a dry and well-ventilated place. Containers which are
    opened must be carefully resealed and kept upright to prevent leakage.
  Specific end use(s)
    Apart from the uses mentioned in section 1.2 no other specific uses are stipulated

SECTION 8: Exposure controls/personal protection
  Control parameters
  Components with workplace control parameters
  Exposure controls
  Appropriate engineering controls
    Handle in accordance with good industrial hygiene and safety practice. Wash hands before breaks and
    at the end of workday.
  Personal protective equipment
  Eye/face protection
    Face shield and safety glasses Use equipment for eye protection tested and approved under
    appropriate government standards such as NIOSH (US) or EN 166(EU).
  Skin protection
    Handle with gloves. Gloves must be inspected prior to use. Use proper glove removal technique
    (without touching glove's outer surface) to avoid skin contact with this product. Dispose of
    contaminated gloves after use in accordance with applicable laws and good laboratory practices.
    Wash and dry hands.
    The selected protective gloves have to satisfy the specifications of EU Directive 89/686/EEC and
    the standard EN 374 derived from it.
  Body Protection
    Complete suit protecting against chemicals, The type of protective equipment must be selected
    according to the concentration and amount of the dangerous substance at the specific workplace.
  Respiratory protection
    Where risk assessment shows air-purifying respirators are appropriate use a full-face respirator
    with multi-purpose combination (US) or type ABEK (EN 14387) respirator cartridges as a backup
    to engineering controls. If the respirator is the sole means of protection, use a full-face supplied air
    respirator. Use respirators and components tested and approved under appropriate government
    standards such as NIOSH (US) or CEN (EU).
  Control of environmental exposure
    Do not let product enter drains.

SECTION 9: Physical and chemical properties
  Information on basic physical and chemical properties
    a) Appearance        Form: liquid    
    Colour: colourless
    b) Odour        no data available    
    c) Odour Threshold        no data available    
    d) pH        no data available    
    e) Melting point/freezing        no data available    
    point
    f) Initial boiling point and 150 - 152 °C at 20 hPa - lit.
    boiling range
    g) Flash point        113 °C - closed cup    
    h) Evapouration rate        no data available    
    i) Flammability (solid, gas) no data available
    j) Upper/lower        no data available    
    flammability or
    explosive limits
    k) Vapour pressure        no data available    
    l) Vapour density        no data available    
    m) Relative density        1,053 g/cm3 at 25 °C    
    n) Water solubility        no data available    
    o) Partition coefficient: n- no data available
    octanol/water
    p) Auto-ignition        no data available    
    temperature
    q) Decomposition        no data available    
    temperature
    r) Viscosity        no data available    
    s) Explosive properties        no data available    
    t) Oxidizing properties        no data available    
  Other safety information
    no data available

SECTION 10: Stability and reactivity
  Reactivity
    no data available
  Chemical stability
    Stable under recommended storage conditions.
  Possibility of hazardous reactions
    no data available
  Conditions to avoid
    no data available
  Incompatible materials
    Strong oxidizing agents, Strong bases
  Hazardous decomposition products
    Other decomposition products - no data available
    In the event of fire: see section 5

SECTION 11: Toxicological information
  Information on toxicological effects
  Acute toxicity
    LD50 Oral - rat - 1.520 mg/kg
    LD50 Dermal - rabbit - > 5.000 mg/kg
  Skin corrosion/irritation
    no data available
  Serious eye damage/eye irritation
    no data available
  Respiratory or skin sensitisation
    no data available
  Germ cell mutagenicity
    no data available
  Carcinogenicity
    IARC:        No component of this product present at levels greater than or equal to 0.1% is identified as    
    probable, possible or confirmed human carcinogen by IARC.
  Reproductive toxicity
    no data available
  Specific target organ toxicity - single exposure
    no data available
  Specific target organ toxicity - repeated exposure
    no data available
  Aspiration hazard
    no data available
  Additional Information
    RTECS: GD8050000
    To the best of our knowledge, the chemical, physical, and toxicological properties have not been
    thoroughly investigated.

SECTION 12: Ecological information
  Toxicity
    no data available
  Persistence and degradability
    no data available
  Bioaccumulative potential
    no data available
  Mobility in soil
    no data available
  Results of PBT and vPvB assessment
    PBT/vPvB assessment not available as chemical safety assessment not required/not conducted
  Other adverse effects
    no data available

SECTION 13: Disposal considerations
  Waste treatment methods
  Product
    Offer surplus and non-recyclable solutions to a licensed disposal company.
  Contaminated packaging
    Dispose of as unused product.

SECTION 14: Transport information
  UN number
    ADR/RID: -        IMDG: -        IATA: -    
  UN proper shipping name
    ADR/RID: Not dangerous goods
    IMDG: Not dangerous goods
    IATA:        Not dangerous goods    
  Transport hazard class(es)
    ADR/RID: -        IMDG: -        IATA: -    
  Packaging group
    ADR/RID: -        IMDG: -        IATA: -    
  Environmental hazards
    ADR/RID: no        IMDG Marine pollutant: no        IATA: no    
  Special precautions for user
    no data available



SECTION 15 - REGULATORY INFORMATION
N/A


SECTION 16 - ADDITIONAL INFORMATION
N/A

海关数据查看详细

中国海关编码:2916399090

概述:
2916399090 其他芳香一元羧酸. 增值税率:17.0% 退税率:9.0% 监管条件:无 最惠国关税:6.5% 普通关税:30.0%
申报要素:
品名, 成分含量, 用途, 丙烯酸、丙烯酸盐或酯应报明包装
摘要/Summary:
2916399090 other aromatic monocarboxylic acids, their anhydrides, halides, peroxides, peroxyacids and their derivatives VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:6.5% General tariff:30.0%

分子结构与计算化学数据展开↓

计算化学数据


1、   疏水参数计算参考值(XlogP3

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:5

5、   互变异构体数量:

6、   拓扑分子极性表面积(TPSA):26.3

7、   重原子数量:14

8、   表面电荷:0

9、   复杂度:212

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:1

14、不确定化学键立构中心数量:0

15、共价键单元数量:1

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