287111-41-5

• 常用中文名：异己酸钠-1-13C
• 常用英文名：sodium,4-methylpentanoate
• CAS号：287111-41-5
• 分子式：C₆H₁₁NaO₂
• 分子量：139.13300
• 相关类别： 分析化学 食品安全 脂肪酸、脂肪酸甲酯
• 发布时间：2018-07-11 15:26:38
• 更新时间：2024-01-06 18:41:53

名称

• 中文名: 4-甲基戊酸钠-1-13C
• 英文名: sodium,4-methylpentanoate
• 英文别名: 4-Methylpentanoic acid-1-13C sodium salt; Sodium isocaproate-1-13C; Sodium 4-methylvalerate-1-13C; MFCD00084071

物化性质

• 分子式: C₆H₁₁NaO₂
• 分子量: 139.13300
• 精确质量: 139.06900
• PSA: 40.13000
• LogP: 0.17250
• 储存条件:

  密封储存，储存于阴凉、干燥的库房。

• 稳定性:

  避免与强氧化剂接触。

• 计算化学:

  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

MSDS

Version 1.2 Regulation (EC) No 1907/2006 1 - Product and Company Information Product NameSODIUM 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 NameCAS #EC noAnnex I Index Number SODIUM 4-METHYLVALERATE-1-13C,99 NoneNoneNone ATOM % 13C FormulaC6H12O2 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 ALDRICHwww.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 RangeN/A MP/MP RangeN/A Flash PointN/A FlammabilityN/A ALDRICHwww.molbase.com Autoignition TempN/A Oxidizing Properties N/A Explosive Properties N/A Explosion LimitsN/A Vapor PressureN/A Partition Coefficient N/A ViscosityN/A Vapor DensityN/A Saturated Vapor Conc. N/A Evaporation RateN/A Bulk DensityN/A Decomposition Temp.N/A Solvent ContentN/A Water ContentN/A Surface TensionN/A ConductivityN/A Miscellaneous DataN/A SolubilityN/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 ALDRICHwww.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. ALDRICHwww.molbase.com SECTION 16 - ADDITIONAL INFORMATION N/A

安全

• 危害码 (欧洲): Xn: Harmful;
• 风险声明 (欧洲): 21-36/37/38
• 安全声明 (欧洲): 26-36
• WGK德国: 3