反,反-2,4-己二烯醛醋酸酯

反,反-2,4-己二烯醛醋酸酯 基本信息
CAS号 1516-17-2 分子式 C8H12O2
分子量 140.18000 精确质量  140.08400
PSA  26.30000 LogP  1.68180

基本信息 展开↓

CAS号:
1516-17-2
3D弹球模型:
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分子式:
C8H12O2
分子量:
140.18000
中文名称:
反,反-2,4-己二烯醛醋酸酯
英文名称:
TRANS,TRANS-2,4-HEXADIENYL ACETATE
中文别名:
反,反-2,4-己二烯醛醋酸酯;
反,反-2,4-己二烯乙酸酯
英文别名:
TRANS,TRANS-2,4-HEXADIENYL ACETATE;
1-Acetoxy-2,4-hexadiene;
1-Acetoxy-2,4-hexadien;
E,E-2,4-Hexadienyl acetate;
T2 T4 HEXADIEN 1YL ACETATE;
Essigsaeure-hexa-2,4-dienylester;
SORBYL ACETATE;
2,4-hexadien-1-ol,acetate;
2,4-Hexad;
aceticacid,2,4-hexadien-1-olester;
trans,trans-2,4-Hexadienyl acetate;
1-Acetoxy-hexa-2,4-dien;
aceticacid,2,4-hexadienylester;
1-acetoxy-hexa-2,4-diene;
2,4-HEXADIENYL ACETATE;
acetic acid hexa-2t,4t-dienyl ester;
hexa-2,4-dienyl acetate
精确分子量/精确质量:
140.08400
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:
MFCD00036521
EINECS:
216-163-8
PubChem:
24878757
BRN:
1702607
InChI:
InChI=1/C8H12O2/c1-3-4-5-6-7-10-8(2)9/h3-6H,7H2,1-2H3/b4-3+,6-5+

物化性质展开↓

密度:
0.939 g/mL at 25 °C(lit.)
沸点:
192-193 °C(lit.)
闪点:
182 °F
折射率:
n20/D 1.474(lit.)
蒸汽压:
0.662mmHg at 25°C
存储条件/存储方法:

保持贮藏器密封、储存在阴凉、干燥的地方,确保工作间有良好的通风或排气装置

 

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:无色或灰黄色液体。

2.       密度(g/mL,25/4): 0.939

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):192-193

6.       沸点(ºC,5.2kPa): 未确定

7.       折射率: 1.474

8.       闪点(ºC): 71

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:不溶于水。

安全信息展开↓

海关代码:
2942000000
WGK_Germany:
3
德国有关水污染物质的分类清单
危险类别码:
R36
安全说明:
S26-S39
RTECS号:
AI0350000
危险标志:
Xi: Irritant;

合成路线查看所有的合成路线

  • 111-28-4

    反式-2,4-已二烯-1-醇

  • ~22%

  • 80466-34-8

    2,4-Hexadienal

  • +

  • 1516-17-2

    反,反-2,4-己二烯醛醋酸酯

  • 40749-83-5

    4-prop-1-enyl-1,3-dioxane

  • ~20%

  • 55230-25-6

    6-methyl-3,6-dihydro-2H-pyran

  • +

  • 2235-12-3

    1,3,5-已三烯

  • +

  • 1516-17-2

    反,反-2,4-己二烯醛醋酸酯

  • +

  • 75338-23-7

    3,5-hexadien-1-ol acetate

  • 40749-83-5

    4-prop-1-enyl-1,3-dioxane

  • +

  • 141-78-6

    乙酸乙酯

  • ~19%

  • 55230-25-6

    6-methyl-3,6-dihydro-2H-pyran

  • +

  • 504-60-9

    1,3-戊二烯

  • +

  • 2235-12-3

    1,3,5-已三烯

  • +

  • 1516-17-2

    反,反-2,4-己二烯醛醋酸酯

  • +

  • 75338-23-7

    3,5-hexadien-1-ol acetate

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
AI0350000
CHEMICAL NAME :
Acetic acid, 2,4-hexadienyl ester
CAS REGISTRY NUMBER :
1516-17-2
LAST UPDATED :
199701
DATA ITEMS CITED :
5
MOLECULAR FORMULA :
C8-H12-O2
MOLECULAR WEIGHT :
140.20
WISWESSER LINE NOTATION :
2U2U2OV1

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
Standard Draize test
ROUTE OF EXPOSURE :
Administration onto the skin
SPECIES OBSERVED :
Rodent - rabbit
REFERENCE :
85JCAE "Prehled Prumyslove Toxikologie; Organicke Latky," Marhold, J., Prague, Czechoslovakia, Avicenum, 1986 Volume(issue)/page/year: -,360,1986
TYPE OF TEST :
Standard Draize test
ROUTE OF EXPOSURE :
Administration into the eye
SPECIES OBSERVED :
Rodent - rabbit
REFERENCE :
85JCAE "Prehled Prumyslove Toxikologie; Organicke Latky," Marhold, J., Prague, Czechoslovakia, Avicenum, 1986 Volume(issue)/page/year: -,360,1986 ** ACUTE TOXICITY DATA **
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
4360 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 :
2520 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:大鼠口经LD504360uL/kg小兔皮层组织LD502520uL/kg

生态数据:

通常来说对水是无害的,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        : trans,trans-2,4-Hexadienyl acetate    
    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.        : 1516-17-2    
  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
    Serious eye damage (Category 1), H318
    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
    Xi Irritant        R41    
    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        Danger    
    Hazard statement(s)
    H318        Causes serious eye damage.    
    Precautionary statement(s)
    P280        Wear protective gloves/ eye protection/ face protection.    
    P305 + P351 + P338        IF IN EYES: Rinse cautiously with water for several minutes. Remove    
    contact lenses, if present and easy to do. Continue rinsing.
    Supplemental Hazard        none    
    Statements
  Other hazards - none

SECTION 3: Composition/information on ingredients
  Substances
    Formula        : C8H12O2    
    Molecular weight        : 140,18 g/mol    
    CAS-No.        : 1516-17-2    
    EC-No.        : 216-163-8    
  Hazardous ingredients according to Regulation (EC) No 1272/2008
    Component        Classification        Concentration    
  Hexa-2,4-dienyl acetate
    CAS-No.        1516-17-2        Eye Dam. 1; H318        <= 100 %    
    EC-No.        216-163-8    
  Hazardous ingredients according to Directive 1999/45/EC
    Component        Classification        Concentration    
  Hexa-2,4-dienyl acetate
    CAS-No.        1516-17-2        Xi, R41        <= 100 %    
    EC-No.        216-163-8    
    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
    Rinse thoroughly with plenty of water for at least 15 minutes and consult a physician.
  If swallowed
    Do NOT induce vomiting. 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
    For small (incipient) fires, use media such as "alcohol" foam, dry chemical, or carbon dioxide. For large
    fires, apply water from as far as possible. Use very large quantities (flooding) of water applied as a mist or
    spray; solid streams of water may be ineffective. Cool all affected containers with flooding quantities of
    water.
  Special hazards arising from the substance or mixture
    Carbon oxides
  Advice for firefighters
    Wear self-contained breathing apparatus for firefighting if necessary.
  Further information
    Use water spray to cool unopened containers.

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.
    Remove all sources of ignition. Evacuate personnel to safe areas. Beware of vapours accumulating to
    form explosive concentrations. Vapours can accumulate in low areas.
    For personal protection see section 8.
  Environmental precautions
    Prevent further leakage or spillage if safe to do so. Do not let product enter drains.
  Methods and materials for containment and cleaning up
    Contain spillage, and then collect with an electrically protected vacuum cleaner or by wet-brushing and
    place in container for disposal according to local regulations (see section 13). 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 inhalation of vapour or mist.
    Keep away from sources of ignition - No smoking.Take measures to prevent the build up of electrostatic
    charge.
    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
    Tightly fitting safety goggles. Faceshield (8-inch minimum). 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.
    Splash contact
    Material: butyl-rubber
    Minimum layer thickness: 0,3 mm
    Break through time: 60 min
    Material tested:Butoject® (KCL 897 / Z677647, Size M)
    data source: KCL GmbH, D-36124 Eichenzell, phone +49 (0)6659 87300,     test method: EN374
    If used in solution, or mixed with other substances, and under conditions which differ from EN 374,
    contact the supplier of the CE approved gloves. This recommendation is advisory only and must
    be evaluated by an industrial hygienist and safety officer familiar with the specific situation of
    anticipated use by our customers. It should not be construed as offering an approval for any
    specific use scenario.
  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
    Prevent further leakage or spillage if safe to do so. 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 192 - 193 °C - lit.
    boiling range
    g) Flash point        83,3 °C - closed cup    
    h) Evaporation 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        0,939 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
    Heat, flames and sparks.
  Incompatible materials
    Strong oxidizing agents
  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
    No data available
  Skin corrosion/irritation
    Skin - Rabbit
  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: AI0350000
    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
    This combustible material may be burned in a chemical incinerator equipped with an afterburner and
    scrubber. Offer surplus and non-recyclable solutions to a licensed disposal company. Contact a licensed
    professional waste disposal service to dispose of this material.
  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
    This safety datasheet complies with the requirements of Regulation (EC) No. 1907/2006.
  Safety, health and environmental regulations/legislation specific for the substance or mixture
    No data available
  Chemical Safety Assessment
    For this product a chemical safety assessment was not carried out

SECTION 16: Other information
  Full text of H-Statements referred to under sections 2 and 3.
    Eye Dam.        Serious eye damage    
    H318        Causes serious eye damage.    
  Full text of R-phrases referred to under sections 2 and 3
    Xi Irritant
    R41 Risk of serious damage to eyes.
  Further information
    Copyright 2014 Co. LLC. License granted to make unlimited paper copies for internal use
    only.
    The above information is believed to be correct but does not purport to be all inclusive and shall be
    used only as a guide. The information in this document is based on the present state of our knowledge
    and is applicable to the product with regard to appropriate safety precautions. It does not represent any
    guarantee of the properties of the product. Corporation and its Affiliates shall not be held
    liable for any damage resulting from handling or from contact with the above product. See
     and/or the reverse side of invoice or packing slip for additional terms and conditions of sale.

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:41.00

2、   摩尔体积m3/mol151.3

3、   等张比容90.2K349.5

4、   表面张力dyne/cm: 28.4

5、   介电常数:无可用

6、   偶极距10-24cm3:无可用

7、   极化率:16.25

计算化学数据


1、   疏水参数计算参考值(XlogP):1.6

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:4

5、   拓扑分子极性表面积(TPSA):26.3

6、   重原子数量:10

7、   表面电荷:0

8、   复杂度:145

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:2

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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