cas号： 979-32-8 ，名称：戊酸雌二醇的性质/作用/用途-化学加百科

戊酸雌二醇

戊酸雌二醇基本信息
CAS号	979-32-8	分子式	C23H32O3
分子量	356.49800	精确质量	356.23500
PSA	46.53000	LogP	5.35030

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等价的CAS号：

979-32-8,25918-99-4

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基本信息制备方法与用途物化性质安全信息合成路线毒性 MSDS 结构与计算数据上下游

基本信息展开↓

CAS号：: 979-32-8
3D弹球模型：: 立即前往扯扯看
分子式：: C23H32O3
分子量：: 356.49800
中文名称：: 戊酸雌二醇
英文名称：: Estradiol 17-Valerate
中文别名：: 戊酸雌二醇;
17-戊酸-17-BETA-雌二酯;
3-羟基雌甾-1,3,5(10)-三烯-17b-醇 17-戊酸酯;
3,5(10)-三烯-17B-醇 17-戊酸酯;
17-戊酸-Beta-雌二醇酯;
17-戊酸-β-雌二醇酯
英文别名：: Estradiol 17-Valerate;
Estradiol valerate
精确分子量/精确质量：: 356.23500
极性分子表面积/PSA：: 46.53000
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：: MFCD00056541
EINECS：: 213-559-2
PubChem：: 24894423
BRN：: 2480357
InChI：: InChI=1/C23H32O3/c1-3-4-5-22(25)26-21-11-10-20-19-8-6-15-14-16(24)7-9-17(15)18(19)12-13-23(20,21)2/h7,9,14,18-21,24H,3-6,8,10-13H2,1-2H3/t18?,19?,20?,21-,23-/m0/s1

生产制备方法及用途展开↓

制备方法

用于治疗闭经、更年期综合症、减少乳汁分泌、前列腺癌等。

用途简介

物化性质展开↓

密度：: 1.13g/cm3
熔点：: 144°C
沸点：: 486.2ºC at 760mmHg
闪点：: 191.1ºC
折射率：: 1.567
存储条件/存储方法：
稳定性相关：
其它信息：

安全信息展开↓

WGK_Germany：: 3
德国有关水污染物质的分类清单
危险类别码：: R60;R61
安全说明：: S53-S45
RTECS号：: KG5793000
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。
危险标志：: T:Toxic

合成路线查看所有的合成路线

63042-28-4

Estradiol 3,17-Divalerate
→

~73%
979-32-8

戊酸雌二醇

50-28-2

雌二醇
+
109-52-4

缬草酸
→
979-32-8

戊酸雌二醇

638-29-9

戊酰氯
→
979-32-8

戊酸雌二醇

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :: KG5793000

CHEMICAL NAME :: Estradiol, 17-valerate

CAS REGISTRY NUMBER :: 979-32-8

LAST UPDATED :: 199509

DATA ITEMS CITED :: 13

MOLECULAR FORMULA :: C23-H32-O3

MOLECULAR WEIGHT :: 356.55

WISWESSER LINE NOTATION :: L E5 B666TTT&J E1 FOV5 OQ

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :: TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Rodent - rat

DOSE/DURATION :: 336 mg/kg/28D-C

TOXIC EFFECTS :: Liver - changes in liver weight Endocrine - changes in pituitary weight Nutritional and Gross Metabolic - weight loss or decreased weight gain

REFERENCE :: PHTOEH Pharmacology and Toxicology (Copenhagen). (Munksgaard International Pub., POB 2148, DK-1016 Copenhagen K, Denmark) V.60- 1987- Volume(issue)/page/year: 65,217,1989 ** TUMORIGENIC DATA **

TYPE OF TEST :: TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :: Subcutaneous

SPECIES OBSERVED :: Rodent - rat

DOSE/DURATION :: 104 mg/kg/2Y-I

TOXIC EFFECTS :: Tumorigenic - Carcinogenic by RTECS criteria Skin and Appendages - tumors

REFERENCE :: CRNGDP Carcinogenesis (London). (Oxford Univ. Press, Pinkhill House, Southfield Road, Eynsham, Oxford OX8 1JJ, UK) V.1- 1980- Volume(issue)/page/year: 5,1003,1984

TYPE OF TEST :: TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :: Subcutaneous

SPECIES OBSERVED :: Rodent - mouse

DOSE/DURATION :: 400 ug/kg/W-I

TOXIC EFFECTS :: Tumorigenic - Carcinogenic by RTECS criteria Skin and Appendages - tumors

REFERENCE :: AVBIB9 Advances in the Biosciences. (Pergamon Press Inc., Maxwell House, Fairview Park, Elmsford, NY 10523) V.1- 1967- Volume(issue)/page/year: 22/23,359,1979 ** REPRODUCTIVE DATA **

TYPE OF TEST :: TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :: Subcutaneous

DOSE :: 10 mg/kg

SEX/DURATION :: female 1 day(s) pre-mating

TOXIC EFFECTS :: Reproductive - Maternal Effects - ovaries, fallopian tubes Reproductive - Maternal Effects - menstrual cycle changes or disorders

REFERENCE :: BIREBV Biology of Reproduction. (Soc. for the Study of Reproduction, 309 W. Clark St., Champaign, IL 61820) V.1- 1969- Volume(issue)/page/year: 31,587,1984

TYPE OF TEST :: TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :: Intramuscular

DOSE :: 1 mg/kg

SEX/DURATION :: female 12-19 day(s) after conception

TOXIC EFFECTS :: Reproductive - Effects on Embryo or Fetus - extra-embryonic structures (e.g., placenta, umbilical cord) Reproductive - Effects on Embryo or Fetus - fetotoxicity (except death, e.g., stunted fetus) Reproductive - Specific Developmental Abnormalities - musculoskeletal system

REFERENCE :: PTLGAX Pathology. (Royal College of Pathologists of Australia, 82 Windmill St., Sydney, NSW, Australia) V.1- 1969- Volume(issue)/page/year: 5,183,1973

TYPE OF TEST :: TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :: Subcutaneous

DOSE :: 2 mg/kg

SEX/DURATION :: female 1 day(s) pre-mating

TOXIC EFFECTS :: Reproductive - Maternal Effects - menstrual cycle changes or disorders Reproductive - Fertility - other measures of fertility

REFERENCE :: BIREBV Biology of Reproduction. (Soc. for the Study of Reproduction, 309 W. Clark St., Champaign, IL 61820) V.1- 1969- Volume(issue)/page/year: 30,556,1984

TYPE OF TEST :: TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :: Intracerebral

DOSE :: 3200 ug/kg

SEX/DURATION :: female 1 day(s) pre-mating

TOXIC EFFECTS :: Reproductive - Maternal Effects - ovaries, fallopian tubes

REFERENCE :: TJADAB Teratology, The International Journal of Abnormal Development. (Alan R. Liss, Inc., 41 E. 11th St., New York, NY 10003) V.1- 1968- Volume(issue)/page/year: 25,351,1982

TYPE OF TEST :: TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :: Intracerebral

DOSE :: 3200 ug/kg

SEX/DURATION :: female 1 day(s) pre-mating

TOXIC EFFECTS :: Reproductive - Paternal Effects - spermatogenesis (incl. genetic material, sperm morphology, motility, and count)

REFERENCE :: TJADAB Teratology, The International Journal of Abnormal Development. (Alan R. Liss, Inc., 41 E. 11th St., New York, NY 10003) V.1- 1968- Volume(issue)/page/year: 25,351,1982

TYPE OF TEST :: TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :: Subcutaneous

DOSE :: 67 ug/kg

SEX/DURATION :: female 15-18 day(s) after conception

TOXIC EFFECTS :: Reproductive - Effects on Embryo or Fetus - fetal death

REFERENCE :: BEMTAM Berliner und Muenchener Tieraerztliche Wochenschrift. (Verlag Paul Parey, Lindenstr. 44-47, D-1000 Berlin 61, Fed. Rep. Ger.) V.54- 1938- Volume(issue)/page/year: 88,385,1975

TYPE OF TEST :: TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :: Subcutaneous

DOSE :: 50 ug/kg

SEX/DURATION :: female 3 day(s) pre-mating

TOXIC EFFECTS :: Reproductive - Maternal Effects - menstrual cycle changes or disorders

REFERENCE :: BEMTAM Berliner und Muenchener Tieraerztliche Wochenschrift. (Verlag Paul Parey, Lindenstr. 44-47, D-1000 Berlin 61, Fed. Rep. Ger.) V.54- 1938- Volume(issue)/page/year: 88,385,1975

TYPE OF TEST :: TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :: Intramuscular

DOSE :: 100 ug/kg

SEX/DURATION :: female 9-10 day(s) after conception

TOXIC EFFECTS :: Reproductive - Fertility - post-implantation mortality (e.g. dead and/or resorbed implants per total number of implants)

REFERENCE :: JRPFA4 Journal of Reproduction and Fertility. (Biochemical Soc. Book Depot, POB 32, Commerce Way, Colchester, Essex CO2 8HP, UK) V.1- 1960- Volume(issue)/page/year: 80,133,1987

TYPE OF TEST :: TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :: Intramuscular

DOSE :: 167 ug/kg

SEX/DURATION :: female 9-10 day(s) after conception

TOXIC EFFECTS :: Reproductive - Fertility - post-implantation mortality (e.g. dead and/or resorbed implants per total number of implants)

REFERENCE :: BIREBV Biology of Reproduction. (Soc. for the Study of Reproduction, 309 W. Clark St., Champaign, IL 61820) V.1- 1969- Volume(issue)/page/year: 44,1063,1991 *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA *** NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOES - National Occupational Exposure Survey (1983) NOES Hazard Code - X6242 No. of Facilities: 39 (estimated) No. of Industries: 1 No. of Occupations: 2 No. of Employees: 911 (estimated) No. of Female Employees: 492 (estimated)

MSDS 展开↓

β-Estradiol 17-Valerate
SAFETY DATA SHEET

Section 1. IDENTIFICATION
Product name: β-Estradiol 17-Valerate

Section 2. HAZARDS IDENTIFICATION
  GHS classification
  PHYSICAL HAZARDS        Not classified
  HEALTH HAZARDS
  Carcinogenicity        Category 2
  Reproductive toxicity        Category 1B
  ENVIRONMENTAL HAZARDS        Not classified
  GHS label elements, including precautionary statements
  Pictograms or hazard symbols
  Signal word        Danger
  Hazard statements        Suspected of causing cancer
    May damage fertility or the unborn child
  Precautionary statements:
  [Prevention]        Obtain special instructions before use.
    Do not handle until all safety precautions have been read and understood.
    Use personal protective equipment as required.
  [Response]        IF exposed or concerned: Get medical advice/attention.
  [Storage]        Store locked up.
  [Disposal]        Dispose of contents/container through a waste management company authorized by
    the local government.

Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
    Substance
  Substance/mixture:
  Components:        β-Estradiol 17-Valerate
  Percent:        >98.0%(GC)
  CAS Number:        979-32-8
  Chemical Formula:        C23H32O3

Section 4. FIRST AID MEASURES
    Remove victim to fresh air and keep at rest in a position comfortable for breathing.
  Inhalation:
    Get medical advice/attention.
    Remove/Take off immediately all contaminated clothing. Gently wash with plenty of
  Skin contact:
    soap and water. Get medical advice/attention.
  β-Estradiol 17-Valerate

Section 4. FIRST AID MEASURES
    Rinse cautiously with water for several minutes. Remove contact lenses, if present
  Eye contact:
    and easy to do. Get medical advice/attention.
    Get medical advice/attention.Rinse mouth.
  Ingestion:
  Protection of first-aiders:        A rescuer should wear personal protective equipment, such as rubber gloves and air-
    tight goggles.

Section 5. FIRE-FIGHTING MEASURES
    Dry chemical, foam, water spray, carbon dioxide.
  Suitable extinguishing
  media:
  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.
    When extinguishing fire, be sure to wear personal protective equipment.
  Special protective
  equipment for firefighters:

Section 6. ACCIDENTAL RELEASE MEASURES
  Personal precautions,        Use extra personal protective equipment (P3 filter respirator for toxic particles). Keep
  protective equipment and people away from and upwind of spill/leak. Entry to non-involved personnel should
  emergency procedures: be controlled around the leakage area by 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
  Technical measures:        Handling is performed in a well ventilated place. Wear suitable protective equipment.
    Prevent dispersion of dust. Wash hands and face thoroughly after handling.
    Use a closed system if possible. Use a local exhaust if dust or aerosol will be
    generated.
  Advice on safe handling:        Avoid all contact!
  Conditions for safe storage, including any
  incompatibilities
    Keep container tightly closed. Store in a cool and dark place.
  Storage conditions:
    Store locked up.
    Store away from incompatible materials such as oxidizing agents.
  Packaging material:        Comply with laws.

Section 8. EXPOSURE CONTROLS / PERSONAL PROTECTION
  Engineering controls:        Install a closed system or local exhaust. Also install safety shower and eye bath.
  Personal protective equipment
  Respiratory protection: Dust respirator, self-contained breathing apparatus(SCBA), supplied air respirator,
    etc. Use respirators approved under appropriate government standards and follow
    local and national regulations.
  Hand protection:        Impervious gloves.
  Eye protection:        Safety goggles. A face-shield, if the situation requires.
  Skin and body protection: Impervious 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:        Odorless
  pH: No data available
  Melting point/freezing point:148°C
  β-Estradiol 17-Valerate

Section 9. PHYSICAL AND CHEMICAL PROPERTIES
    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):
    Insoluble (3.6mg/L, 27°C)
  [Water]
  [Other solvents]
    Ether, Ethanol, Dioxane
  Very soluble:
  Soluble:        Methanol, Chloroform

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
  Acute Toxicity:        No data available
  Skin corrosion/irritation: No data available
  Serious eye        No data available
  damage/irritation:
  Germ cell mutagenicity: No data available
    scu-mus TDLo:400 ug/kg/1W-I
  Carcinogenicity:
    scu-rat TDLo:104 mg/kg/2Y-I
  IARC =        No data available
  NTP =        No data available
  Reproductive toxicity:        No data available
  RTECS Number:        KG5793000

Section 12. ECOLOGICAL INFORMATION
  Ecotoxicity:
    No data available
  Fish:
  Crustacea:        No data available
    No data available
  Algae:
  Persistence / degradability: No data available
    No data available
  Bioaccumulative
  potential(BCF):
  Mobility in soil
  Log Pow:        No data available
    No data available
  Soil adsorption (Koc):
  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
  Hazards Class:        Does not correspond to the classification standard of the United Nations
    Not listed
  UN-No:
  β-Estradiol 17-Valerate

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.

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

1、摩尔折射率：102.64

2、摩尔体积（cm³/mol）：313.9

3、等张比容（90.2K）：823.4

4、表面张力（dyne/cm）：47.3

5、介电常数：无可用的

6、极化率：40.69

7、单一同位素质量：356.235145 Da

8、标称质量：356 Da

9、平均质量：356.4984 Da

计算化学数据

1、疏水参数计算参考值（XlogP）：6

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：5

5、互变异构体数量：9

6、拓扑分子极性表面积（TPSA）：46.5

7、重原子数量：26

8、表面电荷：0

9、复杂度：518

10、同位素原子数量：0

11、确定原子立构中心数量：5

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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638-29-9

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