丁烷-1,1,1,4,4,4-d6

丁烷-1,1,1,4,4,4-d6 基本信息
CAS号 13183-67-0 分子式 C4H4D6
分子量 64.15920 精确质量  64.11590
PSA  0.00000 LogP  1.80640

基本信息 展开↓

CAS号:
13183-67-0
3D弹球模型:
立即前往扯扯看
分子式:
C4H4D6
分子量:
64.15920
中文名称:
丁烷-1,1,1,4,4,4-d6
英文名称:
1,1,1,4,4,4-hexadeuteriobutane
中文别名:
丁烷-1,1,1,4,4,4-d6;
丁烷-1,1,1,4,4,4-D6
英文别名:
1,1,1,4,4,4-hexadeuteriobutane;
1,1,1,4,4,4-Hexadeuterio-butan;
n-butane-1,1,1,4,4,4-d6;
Butane-1,1,1,4,4,4-d6;
1,1,1,4,4,4-hexadeuterio-butane
精确分子量/精确质量:
64.11590
极性分子表面积/PSA:
0.00000
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:
MFCD00190392
PubChem:
24872386
InChI:
The Key: IJDNQMDRQITEOD-WFGJKAKNSA-N

物化性质展开↓

密度:
2.11 (vs air)
熔点:
-138ºC(lit.)
沸点:
-0.5ºC(lit.)
折射率:
1.354
蒸汽压:
1920mmHg at 25°C
其它信息:

1.性状:不可用

2.密度(g/mL,25/4): 不可用

3.相对蒸汽密度(g/mL,空气=1)2.11

4.熔点(ºC):-138

5.沸点(ºC,常压):-0.5

6.沸点(ºC,5.2kPa): 不可用

7.折射率: 不可用

8.闪点(ºC): 不可用

9.比旋光度(º): 不可用

10.自燃点或引燃温度(ºC): 不可用

11.蒸气压(kPa,25ºC): 不可用

12.饱和蒸气压(kPa,60ºC): 不可用

13.燃烧热(KJ/mol):不可用

14.临界温度(ºC): 不可用

15.临界压力(KPa): 不可用

16.油水(辛醇/水)分配系数的对数值:不可用 

17.爆炸上限(%,V/V):不可用

18.爆炸下限(%,V/V): 不可用

19.溶解性:不可用

安全信息展开↓

危险类别码:
11-36/37
安全说明:
16-26-33-38
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。
S33:采取防护措施防止静电发生。
S38:在通风不良的场所,佩戴合适的呼吸装置。
危险标志:
F: Flammable;Xi: Irritant;

毒理性展开↓

毒理学数据:

急性毒性:不可用 。

生态数据:

1、其它有害作用:该物质对环境可能有危害,对水体应给予特别注意。

MSDS 展开↓


Section 1. IDENTIFICATION OF THE SUBSTANCE/MIXTURE
  Product identifiers
    Product name        : Butane-1,1,1,4,4,4-d6    
    CAS-No.        : 13183-67-0    
  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 [EU-GHS/CLP]
    Gases under pressure (Liquefied gas)
  Classification according to EU Directives 67/548/EEC or 1999/45/EC
    Extremely flammable.
  Label elements
  Labelling according Regulation (EC) No 1272/2008 [CLP]
    Pictogram
    Signal word        Warning    
    Hazard statement(s)
    H280        Contains gas under pressure; may explode if heated.    
    Precautionary statement(s)
    P410 + P403        Protect from sunlight. Store in a well-ventilated place.    
    Supplemental Hazard        none    
    Statements
  According to European Directive 67/548/EEC as amended.
    Hazard symbol(s)
    R-phrase(s)
    R12        Extremely flammable.    
    S-phrase(s)
    S16        Keep away from sources of ignition - No smoking.    
  Other hazards - none

Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
  Substances
    Formula        : C4D6H4    
    Molecular Weight        : 64,16 g/mol    
    Component        Concentration    
  Butane-1,1,1,4,4,4-d6
    CAS-No.        13183-67-0        -    

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
    narcosis, Dermatitis
  Indication of any immediate medical attention and special treatment needed
    no data available

Section 5. FIRE-FIGHTING 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
    no data available
  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 vapors, 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.
  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
    Clean up promptly by sweeping or vacuum.
  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.
  Conditions for safe storage, including any incompatibilities
    Store in cool place. Keep container tightly closed in a dry and well-ventilated place.
    Store under inert gas. hygroscopic
  Specific end uses
    no data available

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 AXBEK (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).

Section 9. PHYSICAL AND CHEMICAL PROPERTIES
  Information on basic physical and chemical properties
    a) Appearance        Form: Liquefied gas    
    b) Odour        no data available    
    c) Odour Threshold        no data available    
    d) pH        no data available    
    e) Melting point/freezing        Melting point/range: -138 °C - lit.    
    point
    f) Initial boiling point and -0,5 °C - lit.
    boiling range
    g) Flash point        no data available    
    h) Evaporation rate        no data available    
    i) Flammability (solid, gas) no data available
    j) Upper/lower        Upper explosion limit: 8,40 %(V)    
    flammability or        Lower explosion limit: 1,80 %(V)    
    explosive limits
    k) Vapour pressure        2.426 hPa at 25,00 °C    
    3.556,67 hPa at 37,70 °C
    l) Vapour density        no data available    
    m) Relative density        no data available    
    n) Water solubility        no data available    
    o) Partition coefficient: n- log Pow: 2,890
    octanol/water
    p) Autoignition        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
    no data available
  Possibility of hazardous reactions
    no data available
  Conditions to avoid
    Heat, flames and sparks. Extremes of temperature and direct sunlight.
  Incompatible materials
    Strong oxidizing agents
  Hazardous decomposition products
    no data available

Section 11. TOXICOLOGICAL INFORMATION
  Information on toxicological effects
  Acute toxicity
    no data available
    LC50 Inhalation - rat - 4,00 h - 658.000 mg/m3
  Skin corrosion/irritation
    no data available
  Serious eye damage/eye irritation
    no data available
  Respiratory or skin sensitization
    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
  Potential health effects
  Inhalation        May be harmful if inhaled. May cause respiratory tract irritation.    
  Ingestion        May be harmful if swallowed.    
  Skin        May be harmful if absorbed through skin. May cause skin irritation.    
  Eyes        May cause eye irritation.    
  Signs and Symptoms of Exposure
    narcosis, Dermatitis
  Additional Information
    RTECS: Not available

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
    no data available
  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: 2037        IMDG: 2037        IATA: 2037    
  UN proper shipping name
    ADR/RID: RECEPTACLES, SMALL, CONTAINING GAS
    IMDG:
    IATA:
  Transport hazard class(es)
    ADR/RID: 2.2        IMDG: 2.2        IATA: 2.2    
  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

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:20.58

2、摩尔体积(cm3/mol):94.5

3、等张比容(90.2K):191.2

4、表面张力(dyne/cm):16.7

5、介电常数:1.76

6、极化率(10-24cm3):8.15

7、单一同位素质量:64.115911 Da

8、标称质量:64 Da

9、平均质量:64.1592 Da

计算化学数据


1.疏水参数计算参考值(XlogP):无

2.氢键供体数量:0

3.氢键受体数量:0

4.可旋转化学键数量:1

5.互变异构体数量:无

6.拓扑分子极性表面积0

7.重原子数量:4

8.表面电荷:0

9.复杂度:2

10.同位素原子数量:6

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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