异戊酸丙酯

异戊酸丙酯 基本信息
CAS号 557-00-6 分子式 C8H16O2
分子量 144.21100 精确质量  144.11500
PSA  26.30000 LogP  1.98570

基本信息 展开↓

CAS号:
557-00-6
3D弹球模型:
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分子式:
C8H16O2
分子量:
144.21100
中文名称:
异戊酸丙酯
英文名称:
propyl 3-methylbutanoate
中文别名:
异戊酸丙酯;
3-甲基丁酸丙酯;
異戊酸丙酯
英文别名:
propyl 3-methylbutanoate;
Propyl 3-methylbutyrate;
3-methyl-butanoic acid,propyl ester;
Propyl isopentanoate;
EINECS 209-148-2;
Isovaleriansaeure-propylester;
PropylIsovalerate;
FEMA No. 2960;
propyl iso-valerianate;
Butanoic acid,3-methyl-,propyl ester;
Isovaleric acid,propyl ester
精确分子量/精确质量:
144.11500
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。
EINECS:
209-148-2
InChI:
InChI=1/C8H16O2/c1-4-5-10-8(9)6-7(2)3/h7H,4-6H2,1-3H3

物化性质展开↓

外观与性状:
无色,非固定的液体/水果的气味
密度:
0.876 g/cm3
沸点:
156.3ºC at 760 mmHg
闪点:
46.7ºC
折射率:
n20/D 1.403
存储条件/存储方法:

贮存:

存放于阴凉干燥处,不露天堆放。

其它信息:

一、物性数据   

1.         性状:无色液体,有甜果香

2.         密度(g/mL ,25/4℃):0.802586

3.         折射率(nD20):1.4031

4.         闪点(℃):34

5.         沸点(ºC): 155.7

6.         相对密度(20℃,4℃):0.8017

7.         临界温度(ºC):335.85

安全信息展开↓

危险类别码:
R10
安全说明:
16
安全标志:
S16:远离火源。

合成路线查看所有的合成路线

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    丙醇

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  • 503-74-2

    异戊酸

  • ~66%

  • 557-00-6

    异戊酸丙酯

化学图谱

  1. 异戊酸丙酯红外图谱(IR1)

  2. 异戊酸丙酯质谱(MS)

  3. 异戊酸丙酯核磁图(13CNMR)

  4. 异戊酸丙酯Raman光谱

  5. 异戊酸丙酯核磁图(1HNMR)

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毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
NY1512000
CHEMICAL NAME :
Isovaleric acid, propyl ester
CAS REGISTRY NUMBER :
557-00-6
BEILSTEIN REFERENCE NO. :
1747146
LAST UPDATED :
199612
DATA ITEMS CITED :
1
MOLECULAR FORMULA :
C8-H16-O2
MOLECULAR WEIGHT :
144.24
WISWESSER LINE NOTATION :
3OV1Y1&1

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rabbit
DOSE/DURATION :
8222 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
IMSUAI Industrial Medicine and Surgery. (Northbrook, IL) V.18-42, 1949-73. For publisher information, see IOHSA5. Volume(issue)/page/year: 41,31,1972

MSDS 展开↓


SECTION 1: Identification of the substance/mixture and of the company/undertaking
  Product identifiers
    Product name        : Propyl isovalerate    
    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.
  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
    Flammable liquids (Category 3), H226
    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
    R10
    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)
    H226        Flammable liquid and vapour.    
    Precautionary statement(s)        none    
    Supplemental Hazard        none    
    Statements
  Other hazards - none

SECTION 3: Composition/information on ingredients
  Substances
    Formula        : C8H16O2    
    Molecular Weight        : 144,21 g/mol    
    EC-No.        : 209-148-2    
    No components need to be disclosed according to the applicable regulations.
    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
    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
    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
    Use water spray to cool unopened containers.

SECTION 6: Accidental release measures
  Personal precautions, protective equipment and emergency procedures
    Avoid breathing vapours, mist or gas. Remove all sources of ignition. 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).
  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
    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
    impervious clothing, Flame retardant antistatic protective clothing, 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: clear, liquid    
    Colour: colourless
    b) Odour        like fruit    
    c) Odour Threshold        no data available    
    d) pH        no data available    
    e) Melting point/freezing        no data available    
    point
    f) Initial boiling point and no data available
    boiling range
    g) Flash point        44 °C    
    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        0,859 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
    In the event of fire: see section 5

SECTION 11: Toxicological information
  Information on toxicological effects
  Acute toxicity
    LD50 Oral - rabbit - 8.222 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: NY1512000

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
    Burn in a chemical incinerator equipped with an afterburner and scrubber but exert extra care in igniting
    as this material is highly flammable. 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: 1993        IMDG: 1993        IATA: 1993    
  UN proper shipping name
    ADR/RID: FLAMMABLE LIQUID, N.O.S. (Propyl isovalerate)
    IMDG: FLAMMABLE LIQUID, N.O.S. (Propyl isovalerate)
    IATA:        Flammable liquid, n.o.s. (Propyl isovalerate)    
  Transport hazard class(es)
    ADR/RID: 3        IMDG: 3        IATA: 3    
  Packaging group
    ADR/RID: III        IMDG: III        IATA: III    
  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.
    H226        Flammable liquid and vapour.    
  Full text of R-phrases referred to under sections 2 and 3
    R10 Flammable.
  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:40.84

2、   摩尔体积(cm3/mol):164.4

3、   等张比容(90.2K):372.5

4、   表面张力(dyne/cm):26.3

5、   极化率(10-24cm3):16.19

计算化学数据


1.疏水参数计算参考值(XlogP):2.3

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:无

6.拓扑分子极性表面积26.3

7.重原子数量:10

8.表面电荷:0

9.复杂度:97.4

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

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