4-甲基戊酸钠-1-13C

  • 基本信息
  • 物化性质
  • 安全信息
  • MSDS
  • 结构与计算化学

4-甲基戊酸钠-1-13C 基本信息

中文名称:
4-甲基戊酸钠-1-13C 
中文别名:
4-甲基戊酸钠-1-13C;
4-甲基戊酸-1-13C 钠盐;
异己酸钠-1-13C 
英文名称:
Pentanoic-1-13C acid,4-methyl-, sodium salt (9CI)
英文别名:
sodium,4-methylpentanoate;
Sodium 4-methylvalerate-1-13C;
4-Methylpentanoic acid-1-13C sodium salt;
Sodium isocaproate-1-13C 
CAS No.:
287111-41-5
分 子 式:
C6H12O2.Na
分 子 量:
139.13
精确分子量:
139.06900
PSA:
40.13000
MDL:
MFCD00084071
风险术语:
R21R36/37/38
安全术语:
S26S36
分子结构式:
SDS:
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4-甲基戊酸钠-1-13C 物化性质

存储条件/存储方法:

密封储存,储存于阴凉、干燥的库房。

稳定性相关:

避免与强氧化剂接触。

其它信息:

 

4-甲基戊酸钠-1-13C 安全信息

危险类别码:
21-36/37/38
安全说明:
26-36
安全标志:
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。
危险标志:
Xn: Harmful;

4-甲基戊酸钠-1-13C MSDS

    Version 1.2
    Regulation (EC) No 1907/2006

    1 - Product and Company Information

    Product Name        SODIUM 4-METHYLVALERATE-1-13C,        &    

    2 - Hazards Identification

    SPECIAL INDICATION OF HAZARDS TO HUMANS AND THE ENVIRONMENT
    Harmful in contact with skin. Irritating to eyes, respiratory
    system and skin.

    3 - Composition/Information on Ingredients

    Product Name        CAS #        EC no        Annex I    
    Index Number
    SODIUM 4-METHYLVALERATE-1-13C,99 None        None        None    
    ATOM % 13C
    Formula        C6H12O2    
    Molecular Weight 139,1400 AMU

    4 - First Aid Measures

    AFTER INHALATION
    If inhaled, remove to fresh air. If not breathing give
    artificial respiration. If breathing is difficult, give oxygen.
    AFTER SKIN CONTACT
    In case of contact, immediately wash skin with soap and copious
    amounts of water.
    AFTER EYE CONTACT
    In case of contact, immediately flush eyes with copious amounts
    of water for at least 15 minutes.
    AFTER INGESTION
    If swallowed, wash out mouth with water provided person is
    conscious. Call a physician.

    5 - Fire Fighting Measures

    ALDRICH        www.molbase.com    
    EXTINGUISHING MEDIA
    Suitable: Water spray. Carbon dioxide, dry chemical powder, or
    appropriate foam.
    SPECIAL RISKS
    Specific Hazard(s): Emits toxic fumes under fire conditions.
    SPECIAL PROTECTIVE EQUIPMENT FOR FIREFIGHTERS
    Wear self-contained breathing apparatus and protective clothing
    to prevent contact with skin and eyes.

    6 - Accidental Release Measures

    PROCEDURE(S) OF PERSONAL PRECAUTION(S)
    Wear respirator, chemical safety goggles, rubber boots, and
    heavy rubber gloves.
    METHODS FOR CLEANING UP
    Sweep up, place in a bag and hold for waste disposal. Avoid
    raising dust. Ventilate area and wash spill site after material
    pickup is complete.

    7 - Handling and Storage

    HANDLING
    Directions for Safe Handling: Avoid inhalation. Avoid contact
    with eyes, skin, and clothing. Avoid prolonged or repeated
    exposure.
    STORAGE
    Conditions of Storage: Keep tightly closed. Store in a cool dry
    place.

    8 - Exposure Controls / Personal Protection

    ENGINEERING CONTROLS
    Safety shower and eye bath. Mechanical exhaust required.
    GENERAL HYGIENE MEASURES
    Wash thoroughly after handling. Wash contaminated clothing before
    reuse.
    PERSONAL PROTECTIVE EQUIPMENT
    Respiratory Protection: Use respirators and components tested and
    approved under appropriate government standards such as NIOSH (US)
    or CEN (EU). Where risk assessment shows air-purifying respirators
    are appropriate use a full-face particle respirator type N99 (US)
    or type P2 (EN 143) respirator cartridges as a backup to
    engineering controls. If the respirator is the sole means of
    protection, use a full-face supplied air respirator.
    Hand Protection: Compatible chemical-resistant gloves.
    Eye Protection: Chemical safety goggles.

    9 - Physical and Chemical Properties

    pH N/A
    BP/BP Range        N/A    
    MP/MP Range        N/A    
    Flash Point        N/A    
    Flammability        N/A    
    ALDRICH        www.molbase.com    
    Autoignition Temp        N/A    
    Oxidizing Properties N/A
    Explosive Properties N/A
    Explosion Limits        N/A    
    Vapor Pressure        N/A    
    Partition Coefficient N/A
    Viscosity        N/A    
    Vapor Density        N/A    
    Saturated Vapor Conc. N/A
    Evaporation Rate        N/A    
    Bulk Density        N/A    
    Decomposition Temp.        N/A    
    Solvent Content        N/A    
    Water Content        N/A    
    Surface Tension        N/A    
    Conductivity        N/A    
    Miscellaneous Data        N/A    
    Solubility        N/A    

    10 - Stability and Reactivity

    STABILITY
    Materials to Avoid: Strong oxidizing agents.
    HAZARDOUS DECOMPOSITION PRODUCTS
    Hazardous Decomposition Products: Carbon monoxide, Carbon dioxide.

    11 - Toxicological Information

    SIGNS AND SYMPTOMS OF EXPOSURE
    To the best of our knowledge, the chemical, physical, and
    toxicological properties have not been thoroughly investigated.
    ROUTE OF EXPOSURE
    Skin Contact: May cause skin irritation.
    Eye Contact: May cause eye irritation.
    Multiple Routes: May be harmful by inhalation, ingestion, or
    skin absorption.

    12 - Ecological Information

    No data available.

    13 - Disposal Considerations

    SUBSTANCE DISPOSAL
    Dissolve or mix the material with a combustible solvent and burn
    in a chemical incinerator equipped with an afterburner and
    scrubber. Observe all federal, state, and local environmental
    regulations.

    14 - Transport Information

    RID/ADR
    Non-hazardous for road transport.
    IMDG
    Non-hazardous for sea transport.
    IATA
    ALDRICH        www.molbase.com    
    Non-hazardous for air transport.

    15 - Regulatory Information

    CLASSIFICATION AND LABELING ACCORDING TO EU DIRECTIVES
    INDICATION OF DANGER: Xn
    Harmful.
    R-PHRASES: 21-36/37/38
    Harmful in contact with skin. Irritating to eyes, respiratory
    system and skin.
    S-PHRASES: 26-36
    In case of contact with eyes, rinse immediately with plenty of
    water and seek medical advice. Wear suitable protective
    clothing.
    Caution: Substance not yet fully tested (EU).
    COUNTRY SPECIFIC INFORMATION
    Germany
    WGK: 3
    Self-Classification

    16 - Other Information

    WARRANTY
    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. Inc.,
    shall not be held liable for any damage resulting from handling or
    from contact with the above product. See reverse side of invoice
    or packing slip for additional terms and conditions of sale.
    Copyright 2010 Co. License granted to make
    unlimitedpaper copies for internal use only.
    DISCLAIMER
    For R&D use only. Not for drug, household or other uses.
    ALDRICH        www.molbase.com    


SECTION 16 - ADDITIONAL INFORMATION
N/A

4-甲基戊酸钠-1-13C 分子结构与计算化学数据

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:2

4.可旋转化学键数量:3

5.互变异构体数量:无

6.拓扑分子极性表面积40.1

7.重原子数量:9

8.表面电荷:0

9.复杂度:81.1

10.同位素原子数量:1

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:2

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