2-乙基丁烯醛

2-乙基丁烯醛 基本信息
CAS号 19780-25-7 分子式 C6H10O
分子量 98.14300 精确质量 　98.07320
PSA 　17.07000 LogP 　1.54160
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目录
基本信息 物化性质 安全信息 合成路线 化学图谱 毒性 MSDS 海关数据 结构与计算数据 上下游

基本信息 展开↓

CAS号：
19780-25-7
分子式：
C6H10O
分子量：
98.14300
中文名称：
2-乙基丁烯醛
英文名称：
2-ethylbut-2-enal
中文别名：
2-乙基丁烯醛;
2-乙基巴豆醛;
2-乙基丁醛-3-烯
英文别名：
2-ethylbut-2-enal;
2-Ethyl-2-butenal;
a-Ethyl-2-butenal;
2-ethyl-but-2-enal;
2-Ethylcrotonaldehyde;
2-Aethyl-but-2-en-1-on;
2-Aethyl-crotonaldehyd;
2-ethyl-2-butenal
精确分子量/精确质量：
98.07320
极性分子表面积/PSA：
17.07000
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。
EINECS：
243-299-5
InChI：
InChI=1/C6H10O/c1-3-6(4-2)5-7/h3,5H,4H2,1-2H3

物化性质展开↓

密度：
0.829 g/cm3
沸点：
136.5ºC at 760 mmHg
闪点：
28.3ºC
折射率：
1.419
蒸汽压：
7.34mmHg at 25°C
存储条件/存储方法：

在密封的贮藏器内，并放置阴凉，干燥的地方保存

其它信息：

1. 性状：未确定

2. 密度（g/mL,25/4℃）：0.86

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）：59 °C / 55mmHg

6. 沸点（ºC,5.2kPa）： 未确定

7. 折射率： 未确定

8. 闪点（ºC）： 31

9. 比旋光度（º）： 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：未确定

安全信息展开↓

海关代码：
2912190090
危险类别码：
R10
RTECS号：
GQ0350000
安全标志：
S16:远离火源。
S26:万一接触眼睛，立即使用大量清水冲洗并送医诊治。
S36:穿戴合适的防护服装。

合成路线查看所有的合成路线

  • 75-07-0

    乙醛

  • +

  • 123-72-8

    丁醛

  • →

    ~54%

  • 19780-25-7

    2-乙基丁烯醛

  • +

  • 645-62-5

    2-乙基-2-己烯醛

  • 54305-25-8

    2-ethyl-3-hydroxybutanal

  • +

  • 7553-56-2

    碘

  • →

  • 19780-25-7

    2-乙基丁烯醛

  • 24253-30-3

    5-己烯-3-酮

  • →

  • 19780-25-7

    2-乙基丁烯醛

化学图谱

  1. 2-乙基丁烯醛红外图谱(IR1)

  2. 2-乙基丁烯醛红外图谱(IR2)

  3. 2-乙基丁烯醛质谱(MS)

  4. 2-乙基丁烯醛核磁图(13CNMR)

  5. 2-乙基丁烯醛核磁图(1HNMR)

  6. 2-乙基丁烯醛Raman光谱

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毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
GQ0350000
CHEMICAL NAME :
Crotonaldehyde, 2-ethyl-
CAS REGISTRY NUMBER :
19780-25-7
BEILSTEIN REFERENCE NO. :
1738001
LAST UPDATED :
199710
DATA ITEMS CITED :
5
MOLECULAR FORMULA :
C6-H10-O
MOLECULAR WEIGHT :
98.16
WISWESSER LINE NOTATION :
VHY2&U2

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
2600 uL/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
TXAPA9 Toxicology and Applied Pharmacology. (Academic Press, Inc., 1 E. First St., Duluth, MN 55802) V.1- 1959- Volume(issue)/page/year: 28,313,1974
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Administration onto the skin
SPECIES OBSERVED :
Rodent - rabbit
DOSE/DURATION :
500 uL/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
TXAPA9 Toxicology and Applied Pharmacology. (Academic Press, Inc., 1 E. First St., Duluth, MN 55802) V.1- 1959- Volume(issue)/page/year: 28,313,1974
毒理学数据：

急性毒性：

    LD50：大鼠口服：2600 mg/kg

生态数据：

若无政府许可，勿将材料排入周围环境

MSDS 展开↓

  2-Ethylcrotonaldehyde      Revision number: 5    
  SAFETY DATA SHEET
Section 1. IDENTIFICATION
  Product name:        2-Ethylcrotonaldehyde    
    
  Revision number:        5    
Section 2. HAZARDS IDENTIFICATION
  GHS classification
  PHYSICAL HAZARDS
    Category 3
  Flammable liquids
  HEALTH HAZARDS
    Category 5
  Acute toxicity (Oral)
  Acute toxicity (Dermal)        Category 3    
    Category 2
  Skin corrosion/irritation
  Serious eye damage/eye irritation        Category 2A    
    Not classified
  ENVIRONMENTAL HAZARDS
  GHS label elements, including precautionary statements
  Pictograms or hazard symbols
  Signal word        Danger    
    Flammable liquid and vapour
  Hazard statements
    May be harmful if swallowed
    Toxic in contact with skin
    Causes skin irritation
    Causes serious eye irritation
  Precautionary statements:
    Keep away from heat/sparks/open flames/hot surfaces. - No smoking.
  [Prevention]
    Keep container tightly closed.
    Use explosion-proof electrical/ventilating/lighting equipment. Take precautionary
    measures against ignition by the static discharge and the spark.
    Wash hands thoroughly after handling.
    Wear protective gloves and eye/face protection.
  [Response]        IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses,    
    if present and easy to do. Continue rinsing.
    If eye irritation persists: Get medical advice/attention.
    IF ON SKIN (or hair): Remove/Take off immediately all contaminated clothing. Rinse
    skin with water/shower.
    If skin irritation occurs: Get medical advice/attention.
    Remove/Take off immediately all contaminated clothing.
    Wash contaminated clothing before reuse.
    Call a POISON CENTER or doctor/physician if you feel unwell.
  2-Ethylcrotonaldehyde
Section 2. HAZARDS IDENTIFICATION
  [Storage]        Store in a well-ventilated place. Keep cool.    
    Store locked up.
  [Disposal]        Dispose of contents/container through a waste management company authorized by    
    the local government.
Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
  Substance/mixture:        Substance    
  Components:        2-Ethylcrotonaldehyde    
    >95.0%(GC)
  Percent:
  CAS Number:        19780-25-7    
    2-Ethyl-2-butenal
  Synonyms:
  Chemical Formula:        C6H10O    
Section 4. FIRST AID MEASURES
  Inhalation:        Remove victim to fresh air and keep at rest in a position comfortable for breathing.    
    Call a POISON CENTER or doctor/physician if you feel unwell.
  Skin contact:        Remove/Take off immediately all contaminated clothing. Gently wash with plenty of    
    soap and water. Call a POISON CENTER or doctor/physician.
  Eye contact:        Rinse cautiously with water for several minutes. Remove contact lenses, if present    
    and easy to do. Continue rinsing. If eye irritation persists: Get medical
    advice/attention.
    Call a POISON CENTER or doctor/physician if you feel unwell. Rinse mouth.
  Ingestion:
  Protection of first-aiders:        A rescuer should wear personal protective equipment, such as rubber gloves and air-    
    tight goggles.
Section 5. FIRE-FIGHTING MEASURES
    Dry chemical, foam, carbon dioxide.
  Suitable extinguishing
  media:
  Unsuitable extinguishing Water (It may scatter and spread fire.)
  media:
  Precautions for firefighters: Fire-extinguishing work is done from the windward and the suitable fire-extinguishing
    method according to the surrounding situation is used. Uninvolved persons should
    evacuate to a safe place. In case of fire in the surroundings: Keep containers cool by
    spraying with water. Eliminate all ignition sources if safe to do so.
    When extinguishing fire, be sure to wear personal protective equipment.
  Special protective
  equipment for firefighters:
Section 6. ACCIDENTAL RELEASE MEASURES
  Personal precautions,        Use extra personal protective equipment (self-contained breathing apparatus). Keep    
  protective equipment and people away from and upwind of spill/leak. Ensure adequate ventilation. Entry to non-
  emergency procedures: involved personnel should be controlled around the leakage area by roping off, etc.
  Environmental precautions: Prevent product from entering drains.
  Methods and materials for Absorb spilled material in dry sand or inert absorbent before recovering it into an
  containment and cleaning airtight container. In case of large amount of spillage, contain a spill by bunding.
  up: Adhered or collected material should be promptly disposed of, in accordance with
    appropriate laws and regulations.
  Prevention of secondary Remove all sources of ignition. Fire-extinguishing devices should be prepared in
    case of a fire. Use spark-proof tools and explosion-proof equipment.
  hazards:
Section 7. HANDLING AND STORAGE
  Precautions for safe handling
    Handling is performed in a well ventilated place. Wear suitable protective equipment.
  Technical measures:
    Prevent generation of vapour or mist. Keep away from heat/sparks/open flame/hot
    surfaces. -No smoking. Take measures to prevent the build up of electrostatic
    charge. Use explosion-proof equipment. Wash hands and face thoroughly after
    handling.
  2-Ethylcrotonaldehyde
Section 7. HANDLING AND STORAGE
    Use a closed system if possible. Use a ventilation, local exhaust if vapour or aerosol
    will be generated.
  Advice on safe handling: Avoid contact with skin, eyes and clothing.
  Conditions for safe storage, including any
  incompatibilities
  Storage conditions:        Keep container tightly closed. Store in a cool, dark and well-ventilated place.    
    Store under inert gas.
    Store locked up.
    Store away from incompatible materials such as oxidizing agents.
    Air-sensitive
  Packaging material:        Comply with laws.    
Section 8. EXPOSURE CONTROLS / PERSONAL PROTECTION
  Engineering controls:        Install a closed system or local exhaust. Also install safety shower and eye bath.    
  Personal protective equipment
  Respiratory protection: Half or full facepiece respirator, self-contained breathing apparatus(SCBA), supplied
    air respirator, etc. Use respirators approved under appropriate government standards
    and follow local and national regulations.
    Impervious gloves.
  Hand protection:
  Eye protection:        Safety goggles. A face-shield, if the situation requires.    
  Skin and body protection: Impervious protective clothing. Protective boots, if the situation requires.
Section 9. PHYSICAL AND CHEMICAL PROPERTIES
  Physical state (20°C):        Liquid    
  Form:        Clear    
    Colorless - Slightly pale yellow
  Colour:
  Odour:        No data available    
  pH: No data available
  Melting point/freezing point:No data available
    59°C/7.3kPa
  Boiling point/range:
  Flash point:        31°C    
  Flammability or explosive
  limits:
    No data available
  Lower:
  Upper:        No data available    
  Relative density:        0.86    
  Solubility(ies):
    No data available
  [Water]
  [Other solvents]        No data available    
Section 10. STABILITY AND REACTIVITY
  Chemical stability:        Stable under proper conditions.    
  Possibility of hazardous No special reactivity has been reported.
  reactions:
  Conditions to avoid:        Spark, Open flame, Static discharge    
  Incompatible materials: Oxidizing agents
  Hazardous decomposition Carbon monoxide, Carbon dioxide
  products:
Section 11. TOXICOLOGICAL INFORMATION
    orl-rat LD50:2600 uL/kg
  Acute Toxicity:
    skn-rbt LD50:500 uL/kg
  Skin corrosion/irritation: No data available
  Serious eye        No data available    
  damage/irritation:
  Germ cell mutagenicity: No data available
  2-Ethylcrotonaldehyde
Section 11. TOXICOLOGICAL INFORMATION
  Carcinogenicity:
    No data available
  IARC =
  NTP =        No data available    
    No data available
  Reproductive toxicity:
  RTECS Number:        GQ0350000    
Section 12. ECOLOGICAL INFORMATION
  Ecotoxicity:
  Fish:        No data available    
  Crustacea:        No data available    
  Algae:        No data available    
  Persistence / degradability: No data available
  Bioaccumulative        No data available    
  potential(BCF):
  Mobility in soil
  Log Pow:        No data available    
  Soil adsorption (Koc):        No data available    
  Henry's Law        No data available    
  constant(PaM3/mol):
Section 13. DISPOSAL CONSIDERATIONS
    Recycle to process, if possible. Consult your local regional authorities. You may be able to 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 14. TRANSPORT INFORMATION
  Hazards Class:        3: Flammable liquid.    
  Subsidiary risk:        6.1: Toxic substance.    
  UN-No:        1988    
  Proper shipping name:        Aldehydes, flammable, toxic, n.o.s.    
  Packing group:        III    
Section 15. REGULATORY INFORMATION
  Safe management ordinance of dangerous chemical product (State Council announces on January 26, 2002
  and revised on February 16,2011): Safe use and production, the storage of a dangerous chemical, transport,
    loading and unloading were prescribed.

SECTION 16 - ADDITIONAL INFORMATION
N/A

海关数据查看详细

中国海关编码：2912190090

概述：
HS: 2912190090. 其他无环醛（不含其他含氧基）. 增值税率:17.0%. 退税率:9.0%. 监管条件:无. 最惠国关税:5.5%. 普通关税:30.0%
申报要素：
品名, 成分含量, 用途, 四聚甲醛报明外观
摘要/Summary：
2912190090 acyclic aldehydes without other oxygen function。Supervision conditions:None。VAT:17.0%。Tax rebate rate:9.0%。MFN tariff:5.5%。General tariff:30.0%

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：29.93

2、   摩尔体积(m3/mol)：118.3

3、   等张比容(90.2K)：263.1

4、   表面张力(dyne/cm)：24.4

5、   极化率(10-24cm3)：11.86

计算化学数据

1、   疏水参数计算参考值（XlogP3-AA）：1.4

2、   氢键供体数量：0

3、   氢键受体数量：1

4、   可旋转化学键数量：2

5、   拓扑分子极性表面积（TPSA）：17.1

6、   重原子数量： 7

7、   表面电荷：0

8、   复杂度：82.2

9、   同位素原子数量：0

10、   确定原子立构中心数量：0

11、   不确定原子立构中心数量：0

12、   确定化学键立构中心数量：1

13、   不确定化学键立构中心数量：0

14、   共价键单元数量：1

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