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Basic Information
CAS No.: 5684-13-9
Name: doisynoestrol
Molecular Structure:
Molecular Structure of 5684-13-9 (doisynoestrol)
Formula: C19H22 O3
Molecular Weight: 298.382
Synonyms: 1-Ethyl-1,2,3,4-tetrahydro-7-methoxy-2-methyl-2-phenanthrenecarboxylicacid; 1-Ethyl-2-methyl-7-methoxy-1,2,3,4-tetrahydro-2-phenanthrenecarboxylicacid
Density: 1.106g/cm3
Boiling Point: 431.8°Cat760mmHg
Flash Point: 184.2°C
Safety: Questionable carcinogen with experimental tumorigenic data. Experimental reproductive effects. See also ETHERS and ESTERS. When heated to decomposition it emits acrid smoke and irritating fumes.
PSA: 35.53000
LogP: 4.07740
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Chemistry

IUPAC Name: Methyl 1-ethyl-7-methoxy-1,2,3,4-tetrahydrophenanthrene-2-carboxylate
Synonyms of 1-Ethyl-1,2,3,4-tetrahydro-7-methoxy-2-methyl-2-phenanthrenecarboxylic acid (CAS NO.5684-13-9): 1-Ethyl-2-methyl-7-methoxy-1,2,3,4-tetrahydro-2-phenanthrenecarboxylic acid ; 2-Phenanthrenecarboxylic acid, 1-ethyl-1,2,3,4-tetrahydro-7-methoxy-2-methyl-
InChI: InChI=1/C19H22O3/c1-4-17-16-7-5-12-11-13(22-3)6-8-14(12)15(16)9-10-19(17,2)18(20)21/h5-8,11,17H,4,9-10H2,1-3H3,(H,20,21)/t17-,19+/m1/s1 
InChIKey: HZZSXUIUESWVSS-MJGOQNOKBZ 
Std. InChI: InChI=1S/C19H22O3/c1-4-17-16-7-5-12-11-13(22-3)6-8-14(12)15(16)9-10-19(17,2)18(20)21/h5-8,11,17H,4,9-10H2,1-3H3,(H,20,21)/t17-,19+/m1/s1  
Std. InChIKey: HZZSXUIUESWVSS-MJGOQNOKSA-N   
CAS NO: 5684-13-9                 
Molecular Formula: C19H22O3                                            
Molecular Weight: 298.37618                                                           
Molecular Structure :
H bond acceptors:  3 
H bond donors:  1 
Freely Rotating Bonds:  3 
Polar Surface Area:  46.53 Å2 
Index of Refraction:  1.582 
Molar Refractivity:  87.607 cm3 
Molar Volume:  262.624 cm3  
Surface Tension:  43.078 dyne/cm 
Density:  1.136 g/cm3 
Flash Point:  172.434 °C 
Enthalpy of Vaporization:  78.414 kJ/mol 
Boiling Point:  479.993 °C at 760 mmHg 
Vapour Pressure:  0 mmHg at 25°C 

Safety Profile

Questionable carcinogen with experimental tumorigenic data. Experimental reproductive effects. See also ETHERS and ESTERS. When 1-Ethyl-1,2,3,4-tetrahydro-7-methoxy-2-methyl-2-phenanthrenecarboxylic acid (CAS NO.5684-13-9) is heated to decomposition, it emits acrid smoke and irritating fumes.