γ-戊酮酸钙二水合物

γ-戊酮酸钙二水合物 基本信息
CAS号 591-64-0 分子式 C10H14CaO6
分子量 270.29300 精确质量  270.04200
PSA  114.40000 LogP  -1.78900

基本信息 展开↓

CAS号:
591-64-0
分子式:
C10H14CaO6
分子量:
270.29300
中文名称:
γ-戊酮酸钙二水合物
英文名称:
Calcium Levulinate Dihydrate
中文别名:
γ-戊酮酸钙二水合物;
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 Levulinate Dihydrate;
CALCIUM LEVULINATE
精确分子量/精确质量:
270.04200
极性分子表面积/PSA:
114.40000
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:
MFCD00045959
EINECS:
209-725-9
PubChem:
24896391
BRN:
3764203
InChI:
InChI=1/2C5H8O3.Ca/c2*1-4(6)2-3-5(7)8;/h2*2-3H2,1H3,(H,7,8);/q;;+2/p-2

生产制备方法及用途展开↓

制备方法


制备方法:由糠醇经重排、水解、成盐而得。

合成制备方法


制备方法:由糠醇经重排、水解、成盐而得。

用途简介


用途:用作营养药,治疗缺钙症。

用途


用途:用作营养药,治疗缺钙症。

物化性质展开↓

熔点:
123 °C
沸点:
242.9ºC at 760mmHg
闪点:
115ºC
存储条件/存储方法:

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。

稳定性相关:

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。

其它信息:

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

安全信息展开↓

WGK_Germany:
3
德国有关水污染物质的分类清单

化学图谱

  1. 乙酰丙酸钙红外图谱(IR1)

  2. 乙酰丙酸钙红外图谱(IR2)

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毒理性展开↓

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
生态数据:

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。

MSDS 展开↓

  Calcium Levulinate Dihydrate      Revision number: 5    
  SAFETY DATA SHEET

Section 1. IDENTIFICATION
  Product name:        Calcium Levulinate Dihydrate    
    
  Revision number:        5    

Section 2. HAZARDS IDENTIFICATION
  GHS classification
  PHYSICAL HAZARDS        Not classified    
    Not classified
  HEALTH HAZARDS
  ENVIRONMENTAL HAZARDS        Not classified    
  GHS label elements, including precautionary statements
  Pictograms or hazard symbols        None    
    No signal word
  Signal word
  Hazard statements        None    
    None
  Precautionary statements:

Section 3. 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:

Section 4. 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.

Section 5. FIRE-FIGHTING MEASURES
  Suitable extinguishing        Dry chemical, foam, water spray, carbon dioxide.    
  media:
  Calcium Levulinate Dihydrate

Section 5. 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 protective        When extinguishing fire, be sure to wear personal protective equipment.    
  equipment for firefighters:

Section 6. 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.

Section 7. 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.    

Section 8. 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.

Section 9. 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

Section 10. 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:

Section 11. 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    

Section 12. ECOLOGICAL INFORMATION
  Ecotoxicity:
  Fish:        No data available    
  Crustacea:        No data available    
  Algae:        No data available    
  Persistence / degradability: No data available
  Bioaccumulative        No data available    
  potential(BCF):
  Mobility in soil
    No data available
  Log Pow:
  Soil adsorption (Koc):        No data available    
  Henry's Law        No data available    
  constant(PaM3/mol):

Section 13. 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.

Section 14. TRANSPORT INFORMATION
    Does not correspond to the classification standard of the United Nations
  Hazards Class:
  UN-No:        Not listed    

Section 15. 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

分子结构与计算化学数据展开↓

计算化学数据


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

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