邻苯二甲酸二丁酯-3,4,5,6-d4

邻苯二甲酸二丁酯-3,4,5,6-d4 基本信息
CAS号 93952-11-5 分子式 C16H18D4O4
分子量 282.36800 精确质量  282.17700
PSA  52.60000 LogP  3.60040

基本信息 展开↓

CAS号:
93952-11-5
3D弹球模型:
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分子式:
C16H18D4O4
分子量:
282.36800
中文名称:
邻苯二甲酸二丁酯-3,4,5,6-d4
英文名称:
dibutyl 3,4,5,6-tetradeuteriobenzene-1,2-dicarboxylate
中文别名:
邻苯二甲酸二丁酯-3,4,5,6-d4;
氘代邻苯二甲酸二丁酯;
邻苯二甲酸二正丁酯-d4
英文别名:
dibutyl 3,4,5,6-tetradeuteriobenzene-1,2-dicarboxylate;
Dibutyl phthalate-3,4,5,6-d4;
Di-n-butyl phthalate-d4
精确分子量/精确质量:
282.17700
极性分子表面积/PSA:
52.60000
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:
MFCD00144148
PubChem:
24872422
InChI:
The Key: DOIRQSBPFJWKBE-ULDPCNCHSA-N

物化性质展开↓

密度:
1.058 g/mL at 25ºC
熔点:
-35ºC(lit.)
沸点:
340ºC(lit.)
闪点:
340 °F
折射率:
n20/D 1.492(lit.)
存储条件/存储方法:

放入紧密的贮藏器内,储存在阴凉,干燥的地方

稳定性相关:

避免接触强氧化剂,酸,盐酸盐,氯

其它信息:

1.      性状:液体

2.      密度(g/mL 25ºC):1.058

3.      相对蒸汽密度(g/mL,空气=1):未确定

4.      熔点(ºC常压):-35.0

5.      沸点(ºC):未确定

6.      沸点(ºC,5.2kPa):未确定

7.      折射率(n20/D):未确定

8.      闪点(ºC):未确定

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(25℃):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(mg/mL) 未确定

安全信息展开↓

危险类别码:
61-50-62
安全说明:
53-45-61
安全标志:
S45:出现意外或者感到不适,立刻到医生那里寻求帮助(最好带去产品容器标签)。
S53:避免暴露——使用前先阅读专门的说明。
S61:避免排放到环境中。参考专门的说明/安全数据表。
危险标志:
T: Toxic;N: Dangerous for the environment;

MSDS 展开↓


SECTION 1: Identification of the substance/mixture and of the company/undertaking
  Product identifiers
    Product name        : Dibutyl phthalate-3,4,5,6-d4    
    : Fluka
    Index-No.        : 607-318-00-4    
    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.        : 93952-11-5    
  

SECTION 2: Hazards identification
  Classification of the substance or mixture
  Classification according to Regulation (EC) No 1272/2008
    Reproductive toxicity (Category 1B), H360Df
    Acute aquatic toxicity (Category 1), H400
    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
    R61
    R62
    N Dangerous for the        R50    
    environment
    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)
    H360Df        May damage the unborn child. Suspected of damaging fertility.    
    Very toxic to aquatic life.
    Precautionary statement(s)
    Obtain special instructions before use.
    Avoid release to the environment.
    P308 + P313        IF exposed or concerned: Get medical advice/ attention.    
    Supplemental Hazard        none    
    Statements
    Restricted to professional users.
  Other hazards - none

SECTION 3: Composition/information on ingredients
  Substances
    Chemical characterization : Isotopically labeled
    Synonyms        : Di-n-butyl phthalate-d4    
    Di-n-butyl phthalate-d4
    Formula        : C16D4H18O4    
    Molecular Weight        : 282,37 g/mol    
    CAS-No.        : 93952-11-5    
    Index-No.        : 607-318-00-4    
  Hazardous ingredients according to Regulation (EC) No 1272/2008
    Component        Classification        Concentration    
  Dibutyl phthalate-3,4,5,6-d4 Included in the Candidate List of Substances of Very High Concern (SVHC)
    according to Regulation (EC) No. 1907/2006 (REACH)
    CAS-No.        93952-11-5        Repr. 1B; Aquatic Acute 1;        <= 100 %    
    Index-No.        607-318-00-4        H360Df, H400    
  Hazardous ingredients according to Directive 1999/45/EC
    Component        Classification        Concentration    
  Dibutyl phthalate-3,4,5,6-d4 Included in the Candidate List of Substances of Very High Concern (SVHC)
    according to Regulation (EC) No. 1907/2006 (REACH)
    CAS-No.        93952-11-5        T, N, Repr.Cat.2, Repr.Cat.3, <= 100 %    
    Index-No.        607-318-00-4        R61 - R50 - R62    
    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.
    Evacuate personnel to safe 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. Discharge into the
    environment must be avoided.
  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 exposure - obtain special instructions before use.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.
    Store under inert gas. hygroscopic
  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
    Safety glasses with side-shields conforming to EN166 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, 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. Discharge into
    the environment must be avoided.

SECTION 9: Physical and chemical properties
  Information on basic physical and chemical properties
    a) Appearance        Form: liquid    
    b) Odour        no data available    
    c) Odour Threshold        no data available    
    d) pH        no data available    
    e) Melting point/freezing        Melting point/range: -35 °C - lit.    
    point
    f) Initial boiling point and 340 °C - lit.
    boiling range
    g) Flash point        no data available    
    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        no data available    
    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
    no data available
  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
    no data available
  Serious eye damage/eye irritation
  Respiratory or skin sensitisation
    no data available
  Germ cell mutagenicity
  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
    Presumed human reproductive toxicant
  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: Not available
    Nausea, Dizziness, Headache

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
    Very toxic to aquatic life.

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: 3082        IMDG: 3082        IATA: 3082    
  UN proper shipping name
    ADR/RID: ENVIRONMENTALLY HAZARDOUS SUBSTANCE, LIQUID, N.O.S. (Dibutyl phthalate-
    3,4,5,6-d4)
    IMDG: ENVIRONMENTALLY HAZARDOUS SUBSTANCE, LIQUID, N.O.S. (Dibutyl phthalate-
    3,4,5,6-d4)
    IATA:        Environmentally hazardous substance, liquid, n.o.s. (Dibutyl phthalate-3,4,5,6-d4)    
  Transport hazard class(es)
    ADR/RID: 9        IMDG: 9        IATA: 9    
  Packaging group
    ADR/RID: III        IMDG: III        IATA: III    
  Environmental hazards
    ADR/RID: yes        IMDG Marine pollutant: yes        IATA: yes    
  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
  Authorisations and/or restrictions on use
    Dibutyl phthalate-3,4,5,6-d4        CAS-No.: 93952-11-5    
    Candidate List of Substances of Very High Concern for Authorisation
    Toxic for reproduction (article 57c)
    ED/67/2008
    Dibutyl phthalate-3,4,5,6-d4        CAS-No.: 93952-11-5    
    EU. REACH - Annex XIV: List of substances subject to authorisation
    Toxic for reproduction (category 1B)
    Sunset Date: 21.02.2015
    Exempted (Categories of) Uses: Uses in the immediate packaging of medicinal products covered under
  Chemical Safety Assessment


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


五、分子性质数据:

1、   摩尔折射率:77.59

2、   摩尔体积m3/mol264.2

3、   等张比容90.2K655.6

4、   表面张力dyne/cm):37.9

5、   介电常数:无可用的

6、   偶极距10-24cm3:无可用的

7、   极化率:30.76

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:4

4.可旋转化学键数量:10

5.互变异构体数量:无

6.拓扑分子极性表面积52.6

7.重原子数量:20

8.表面电荷:0

9.复杂度:271

10.同位素原子数量:4

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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