591-64-0

• 常用中文名：乙酰丙酸钙
• 常用英文名：calcium levulinate
• CAS号：591-64-0
• 分子式：C₁₀H₁₄CaO₆
• 分子量：270.293
• 相关类别： 原料药 水、电解质及酸碱平衡调节药 电解质平衡调节药
• 发布时间：2018-07-20 15:35:54
• 更新时间：2024-01-02 19:13:36
• 【用途一】
  用作营养药，治疗缺钙症。
  

名称

• 中文名: γ-戊酮酸钙二水合物
• 英文名: Calcium Levulinate Dihydrate
• 中文别名: 乙酰丙酸钙; 果糖酸钙二水合物; 乙酰丙酸钙二水合物
• 英文别名: Calcium bis(4-oxopentanoate); EINECS 209-725-9; calcium levulinate; MFCD00045959; Pentanoic acid, 4-oxo-, calcium salt (2:1)

物化性质

• 沸点: 242.9ºC at 760mmHg
• 熔点: 123 °C
• 分子式: C₁₀H₁₄CaO₆
• 分子量: 270.293
• 闪点: 115ºC
• 精确质量: 270.041626
• PSA: 114.40000
• 储存条件:

  贮存：

  将密器密封，储存密封的主藏器内，并放在阴凉， 干爽的位置。

• 稳定性:

  基本性质：微带焦糖气味，苦咸味，在真空室温干燥时失去1分子结晶水，在50℃时结晶水全部失去。

• 计算化学:

  四、计算化学数据：

  1、 疏水参数计算参考值（XlogP）：-0.5

  2、 氢键供体数量：1

  3、 氢键受体数量：3

  4、 可旋转化学键数量：3

  5、 拓扑分子极性表面积（TPSA）：54.4

  6、 重原子数量：8

  7、 表面电荷：0

  8、 复杂度：106

  9、 同位素原子数量：0

  10、 确定原子立构中心数量：0

  11、 不确定原子立构中心数量：0

  12、 确定化学键立构中心数量：0

  13、 不确定化学键立构中心数量：0

  14、 共价键单元数量：1

• 更多: 性状：白色结晶或颗粒状粉末。 熔点：125℃。 溶解性：易溶于水，微溶于醇，不溶于醚和氯仿。

MSDS

Calcium Levulinate Dihydrate Revision number: 5 SAFETY DATA SHEET Section1. IDENTIFICATION Product name:Calcium Levulinate Dihydrate Revision number:5 Section2. HAZARDS IDENTIFICATION GHS classification PHYSICAL HAZARDSNot classified Not classified HEALTH HAZARDS ENVIRONMENTAL HAZARDSNot classified GHS label elements, including precautionary statements Pictograms or hazard symbolsNone No signal word Signal word Hazard statementsNone None Precautionary statements: Section3. COMPOSITION/INFORMATION ON INGREDIENTS Substance/mixture:Substance Components:Calcium Levulinate Dihydrate Percent:>98.0%(T) CAS Number:591-64-0 Synonyms:3-Acetylpropionic Acid Calcium Salt , Levulinic Acid Calcium Salt , 4-Oxovaleric Acid Calcium Salt C10H14CaO6·2H2O Chemical Formula: Section4. FIRST AID MEASURES Inhalation:Remove victim to fresh air and keep at rest in a position comfortable for breathing. Get medical advice/attention if you feel unwell. Skin contact:Remove/Take off immediately all contaminated clothing. Rinse skin with water/shower. If skin irritation or rash occurs: Get medical advice/attention. Eye contact:Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. If eye irritation persists: Get medical advice/attention. Ingestion:Get medical advice/attention if you feel unwell. Rinse mouth. A rescuer should wear personal protective equipment, such as rubber gloves and air- Protection of first-aiders: tight goggles. Section5. FIRE-FIGHTING MEASURES Suitable extinguishingDry chemical, foam, water spray, carbon dioxide. media: Calcium Levulinate Dihydrate Section5. FIRE-FIGHTING MEASURES Precautions for firefighters: Fire-extinguishing work is done from the windward and the suitable fire-extinguishing method according to the surrounding situation is used. Uninvolved persons should evacuate to a safe place. In case of fire in the surroundings: Remove movable containers if safe to do so. Special protectiveWhen extinguishing fire, be sure to wear personal protective equipment. equipment for firefighters: Section6. ACCIDENTAL RELEASE MEASURES Use personal protective equipment. Keep people away from and upwind of spill/leak. Personal precautions, protective equipment and Entry to non-involved personnel should be controlled around the leakage area by emergency procedures: roping off, etc. Environmental precautions: Prevent product from entering drains. Methods and materials for Sweep dust to collect it into an airtight container, taking care not to disperse it. containment and cleaning Adhered or collected material should be promptly disposed of, in accordance with up: appropriate laws and regulations. Section7. HANDLING AND STORAGE Precautions for safe handling Handling is performed in a well ventilated place. Wear suitable protective equipment. Technical measures: Prevent dispersion of dust. Wash hands and face thoroughly after handling. Use a local exhaust if dust or aerosol will be generated. Advice on safe handling: Avoid contact with skin, eyes and clothing. Conditions for safe storage, including any incompatibilities Storage conditions:Keep container tightly closed. Store in a cool and dark place. Store away from incompatible materials such as oxidizing agents. Packaging material:Comply with laws. Section8. EXPOSURE CONTROLS / PERSONAL PROTECTION Install a closed system or local exhaust as possible so that workers should not be Engineering controls: exposed directly. Also install safety shower and eye bath. Personal protective equipment Respiratory protection: Dust respirator. Follow local and national regulations. Hand protection:Protective gloves. Eye protection:Safety glasses. A face-shield, if the situation requires. Skin and body protection: Protective clothing. Protective boots, if the situation requires. Section9. PHYSICAL AND CHEMICAL PROPERTIES Physical state (20°C):Solid Form:Crystal- Powder Colour:White - Very pale yellow Odour:No data available pH: No data available Melting point/freezing point:123°C No data available Boiling point/range: Flash point:No data available Flammability or explosive limits: No data available Lower: Upper:No data available No data available Relative density: Solubility(ies): No data available [Water] [Other solvents]No data available Calcium Levulinate Dihydrate Section10. STABILITY AND REACTIVITY Chemical stability:Stable under proper conditions. Possibility of hazardous No special reactivity has been reported. reactions: Incompatible materials: Oxidizing agents Hazardous decomposition Carbon monoxide, Carbon dioxide products: Section11. TOXICOLOGICAL INFORMATION orl-rat LD50:6140 mg/kg Acute Toxicity: Skin corrosion/irritation: No data available No data available Serious eye damage/irritation: Germ cell mutagenicity: No data available Carcinogenicity: IARC =No data available NTP =No data available No data available Reproductive toxicity: RTECS Number:SA4000000 Section12. ECOLOGICAL INFORMATION Ecotoxicity: Fish:No data available Crustacea:No data available Algae:No data available Persistence / degradability: No data available BioaccumulativeNo data available potential(BCF): Mobility in soil No data available Log Pow: Soil adsorption (Koc):No data available Henry's LawNo data available constant(PaM3/mol): Section13. DISPOSAL CONSIDERATIONS Recycle to process, if possible. Consult your local regional authorities. You may be able to dissolve or mix material with a combustible solvent and burn in a chemical incinerator equipped with an afterburner and scrubber system. Observe all federal, state and local regulations when disposing of the substance. Section14. TRANSPORT INFORMATION Does not correspond to the classification standard of the United Nations Hazards Class: UN-No:Not listed Section15. REGULATORY INFORMATION Safe management ordinance of dangerous chemical product (State Council announces on January 26, 2002 and revised on February 16,2011): Safe use and production, the storage of a dangerous chemical, transport, loading and unloading were prescribed. Calcium Levulinate Dihydrate SECTION 16 - ADDITIONAL INFORMATION N/A

毒性和生态

生态学数据: 三、生态学数据： 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。 CHEMICAL IDENTIFICATION RTECS NUMBER : SA4000000 CHEMICAL NAME : Pentanoic acid, 4-oxo-, calcium salt CAS REGISTRY NUMBER : 591-64-0 LAST UPDATED : 199701 DATA ITEMS CITED : 3 MOLECULAR FORMULA : C10-H14-O6.Ca MOLECULAR WEIGHT : 270.32 HEALTH HAZARD DATA ACUTE TOXICITY DATA TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Oral SPECIES OBSERVED : Rodent - rat DOSE/DURATION : 6140 mg/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value REFERENCE : FRPPAO Farmaco, Edizione Pratica. (Casella Postale 227, 27100 Pavia, Italy) V.8-43 1953-88 For publisher information, see FRMCE8 Volume(issue)/page/year: 26,144,1971 TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Oral SPECIES OBSERVED : Rodent - mouse DOSE/DURATION : 7250 mg/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value REFERENCE : FRPPAO Farmaco, Edizione Pratica. (Casella Postale 227, 27100 Pavia, Italy) V.8-43 1953-88 For publisher information, see FRMCE8 Volume(issue)/page/year: 26,144,1971

安全

• 危害码 (欧洲): Xi
• WGK德国: 3

制备

制备方法：由糠醇经重排、水解、成盐而得。