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7698-93-3

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Basic Information
CAS No.: 7698-93-3
Name: beta-Estradiol 17-hemisuccinate
Article Data: 3
Molecular Structure:
Molecular Structure of 7698-93-3 (beta-Estradiol 17-hemisuccinate)
Formula: C22H28 O5
Molecular Weight: 372.461
Synonyms: Estradiol,17-(hydrogen succinate) (8CI); Succinic acid, 17-monoester with estradiol(8CI); 17b-Estradiol 17-hemisuccinate; 17b-Estradiol succinate;Estra-1,3,5(10)-triene-3,17b-diol 17-(hydrogen succinate); Estradiol 17b-hemisuccinate; Estradiol hemisuccinate;Estradiol-17-hemisuccinate
Density: 1.27g/cm3
Boiling Point: 570.1°C at 760 mmHg
Flash Point: 198.7°C
Hazard Symbols: Xn
Risk Codes: 20/21/22-40
PSA: 83.83000
LogP: 4.02490
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Chemistry


IUPAC Name: 4-[[(8R,9S,13S,14S,17S)-3-Hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoic acid
Canonical SMILES: CC12CCC3C(C1CCC2OC(=O)CCC(=O)O)CCC4=C3C=CC(=C4)O
Isomeric SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC(=O)CCC(=O)O)CCC4=C3C=CC(=C4)O
InChI: InChI=1S/C22H28O5/c1-22-11-10-16-15-5-3-14(23)12-13(15)2-4-17(16)18(22)6-7-19(22)27-21(26)9-8-20(24)25/h3,5,12,16-19,23H,2,4,6-11H2,1H3,(H,24,25)/t16-,17-,18+,19+,22+/m1/s1
InChIKey: YJPIDPAGJSWWBE-FNIAAEIWSA-N
Molecular Weight: 372.45472 [g/mol]
Molecular Formula: C22H28O5
XLogP3: 4
H-Bond Donor: 2
H-Bond Acceptor: 5 
Index of Refraction: 1.598
Molar Refractivity: 99.66 cm3
Molar Volume: 291.9 cm3
Surface Tension: 57.9 dyne/cm
Density: 1.27 g/cm3
Flash Point: 198.7 °C
Enthalpy of Vaporization: 89.96 kJ/mol
Boiling Point: 570.1 °C at 760 mmHg
Vapour Pressure of beta-Estradiol 17-hemisuccinate (CAS NO.7698-93-3): 7.79E-14 mmHg at 25 °C

Safety Profile

Hazard Codes: HarmfulXn
Risk Statements: 20/21/22-40 
R20/21/22:Harmful by inhalation, in contact with skin and if swallowed. 
R40:Limited evidence of a carcinogenic effect.
Safety Statements: 22-36 
S22:Do not breathe dust. 
S36:Wear suitable protective clothing.
WGK Germany of beta-Estradiol 17-hemisuccinate (CAS NO.7698-93-3): 3

Specification

  beta-Estradiol 17-hemisuccinate (CAS NO.7698-93-3), its Synonyms are beta-Estradiol-17-beta-hemisuccinate ; beta-Estradiol-17beta-hemisuccinate ; 17beta-Estradiol hemisuccinate ; Estra-1,3,5(10)-triene-3,17-diol (17beta)-, 17-(hydrogen butanedioate) .