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72-33-3

Basic Information
CAS No.: 72-33-3
Name: 17a-Ethynyl-1,3,5(10)-estratriene-3,17b-diol 3-methyl ether
Article Data: 32
Molecular Structure:
Molecular Structure of 72-33-3 (17a-Ethynyl-1,3,5(10)-estratriene-3,17b-diol 3-methyl ether)
Formula: C21H26O2
Molecular Weight: 310.436
Synonyms: 19-Nor-17a-pregna-1,3,5(10)-trien-20-yn-17-ol,3-methoxy- (6CI,8CI);17-Ethynylestradiol 3-methyl ether;17a-Ethynyl-3-methoxy-1,3,5(10)-estratrien-17b-ol;17a-Ethynylestradiol 3-methyl ether;3-Methoxy-17a-ethinylestradiol;3-Methoxyethynylestradiol;3-O-Methyl-17a-ethynylestradiol;33355;Devocin;EE 3ME;Ethynylestradiol 3-monomethyl ether;Inostral;Mestranol;Ovastol;
EINECS: 200-777-8
Density: 0.905g/cm3
Melting Point: 153-155 °C(lit.)
Boiling Point: 464.1ºC at 760 mmHg
Flash Point: 224.1ºC
Appearance: crystalline solid
Hazard Symbols: HarmfulXn
Risk Codes: 36/37/38-40-48-68
Safety: 22-26-36/37/39-45-36/37
PSA: 29.46000
LogP: 3.91560
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  • 17a-Ethynyl-1,3,5(10)-estratriene-3,17b-diol 3-methyl ether

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    17a-Ethynyl-1,3,5(10)-estratriene-3,17b-diol 3-methyl ether

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Chemistry

Molecular Formula: C21H26O2
Molecular Weight: 310.44
EINECS: 200-777-8
Density: 1.15 g/cm
Flash Point: 190.8 °C
Melting point: 150-154 ºC
Index of Refraction: 1.591
CAS Registry Number: 72-33-3
Appearance: Crystalline Solid 
Enthalpy of Vaporization: 73.75 kJ/mol 
Boiling Point: 442.3 °C at 760 mmHg 
Vapour Pressure: 1.33E-08 mmHg at 25°C 
IUPAC Name: (8R,9S,13S,14S,17R)-17-ethynyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
Synonyms: (+)-17-Alpha-ethynyl-17-beta-hydroxy-3-methoxy-1,3,5(10)-estratriene ; (17-alpha)-3-methoxy-19-norpregna-1,3,5(10)-trien-20-yn-17-ol ; 17aethynyl-estradiol-3-methylether ; 17alpha-19-Norpregna-1,3,5(10)-trien-20-yn-17-ol, 3-methoxy-
Following is the molecular structure of 3-Methylethynylestradiol (CAS NO. 72-33-3):

 

 

Uses

 3-Methylethynylestradiol (CAS NO. 72-33-3) is a orally active estrogenic steroid. It was the estrogen used in many of the first oral contraceptives.

Toxicity Data With Reference

1.    

oms-mus-scu 120 µg/kg

    AJOGAH    American Journal of Obstetrics and Gynecology. 120 (1974),390.
2.    

scu-mus LD50:2500 mg/kg

    OYYAA2    Oyo Yakuri. Pharmacometrics. 4 (1970),217.

Consensus Reports

NTP 10th Report on Carcinogens. IARC Cancer Review: Human Limited Evidence IMEMDT    IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 21 ,1979,p. 257.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.: ) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) ; Animal Sufficient Evidence IMEMDT    IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 6 ,1974,p. 87.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.: ) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) ; IMEMDT    IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 21 ,1979,p. 257.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.: ) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) .

Safety Profile

Confirmed carcinogen with experimental neoplastigenic, tumorigenic, and teratogenic data. Moderately toxic by subcutaneous route. Human reproductive effects by ingestion: changes in ovaries and fallopian tubes, fertility effects. Experimental reproductive effects. Mutation data reported. An FDA proprietary drug. A steroid used in oral contraceptives. When heated to decomposition it emits acrid smoke and irritating fumes.
Safety Information
Hazard Codes: Xn Harmful
Risk Statements: 36/37/38-40-48-68 
R36/37/38: Irritating to eyes, respiratory system and skin. 
R40: Limited evidence of a carcinogenic effect. 
R48: Danger of serious damage to health by prolonged exposure.
R68: Possible risk of irreversible effects.
Safety Statements: 22-26-36/37/39-45-36/37 
S22: Do not breathe dust. 
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. 
S36/37/39: Wear suitable protective clothing, gloves and eye/face protection. 
S45: In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.) 
S36/37: Wear suitable protective clothing and gloves.
WGK Germany: 3
RTECS: RC8960000