Ethinyl Estradiol (CAS 57-63-6)

InChI

InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17-,18+,19+,20+/m0/s1

InChI Key

BFPYWIDHMRZLRN-CENDIDJXSA-N

Formula

C20H24O2

SMILES

C#CC1(O)CCC2C3CCc4cc(O)ccc4C3CCC21C

Molecular Weight¹

296.40

CAS

57-63-6

Other Names

17-Ethinyl-3,17-oestradiol
17-Ethynyl-3-17-dihydroxy-1,3,5-oestratriene
17-Ethynylestra-1(10),2,4-triene-3,17-diol
17-Ethynylestradiol ram
17-Ethynyloestra-1,3,5(10)-triene-3,17«beta»-diol
17-Ethynyloestradiol
17-ethinyl-3,17-estradiol
17-ethinylestradiol
17-ethynylestradiol
17.alpha.-ethinyl-17.beta.-estradiol
17.alpha.-ethinylestradiol
17.alpha.-ethynylestra-1,3,5(10)-triene-3,17.beta.-diol
17.alpha.-ethynylestradiol
17«alpha»-Ethinyl-1,3,5(10)-estratriene-3,17-diol
17«alpha»-Ethinyl-17«beta»-estradiol
17«alpha»-Ethinyl-3,17-dihydroxy-«delta»(sup1,3,5)-estratriene
17«alpha»-Ethinylestra-1,3,5(10)-triene-3,17«beta»-diol
17«alpha»-Ethinylestradiol
17«alpha»-Ethynyl-1,3,5(10)-estratriene-3,17«beta»-diol
17«alpha»-Ethynyl-1,3,5(10)-oestratriene-3,17«beta»-diol
17«alpha»-Ethynyl-1,3,5-estratriene-3,17«beta»-diol
17«alpha»-Ethynyl-1,3,5-oestratriene-3,17«beta»-diol
17«alpha»-Ethynyl-17«beta»-oestradiol
17«alpha»-Ethynylestra-1,3,5(10)-triene-3,17«beta»-diol
17«alpha»-Ethynylestradiol
17«alpha»-Ethynylestradiol-l7«beta»
17«alpha»-Ethynyloestra-1,3,5(10)-triene-3,17«beta»-diol
17«alpha»-Ethynyloestradiol
17«alpha»-Ethynyloestradiol-17«beta»
17«alpha»-ethinyl-3,17-dihydroxy-«delta»(sup1,3,5)oestratriene
17«alpha»-ethinyl-«delta»(sup1,3,5(10))oestratriene-3,17-«beta» -diol
17«alpha»-ethinyloestra-1,3,5(10)-triene-3,17«beta»-diol
17«beta»-Estradiol, 17-ethynyl-
19-Nor-17«alpha»-pregna-1,3,5(10)-trien-20-yn-3,17-diol
19-Nor-17«alpha»-pregna-1,3,5(10)-trien-20-yne-3,17«beta»-diol
19-Norpregna-1,3,5(10)-trien-20-yne-3,17-diol (ethinyl estradiol)
19-Norpregna-1,3,5(10)-trien-20-yne-3,17-diol, (17«alpha»)-
19-nor-17.alpha.-pregna-1,3,5(10)-trien-20-yne-3,17-diol
19-nor-17«alpha»-Pregna-1,3,5(10)-trien-20-yne-3,17-diol
3,17«beta»-Dihydroxy-17«alpha»-ethynyl-1,3,5(10)-estratriene
3,17«beta»-Dihydroxy-17«alpha»-ethynyl-1,3,5(10)-oestratriene
Amenoron
Anovlar
Chee-O-Gen
Chee-O-Genf
Diognat-E
Diogyn-E
Dyloform
EE
Ertonyl
Esteed
Estigyn
Estinyl
Eston-E
Estoral
Estoral (orion)
Estorals
Estra-1,3,5(10)-triene-3,17«beta»-diol, 17-ethynyl-
Estra-1,3,5(10)-triene-3,17«beta»-diol, 17«alpha»-ethynyl-
Estrogen
Ethidol
Ethinoral
Ethinylestriol
Ethinyloestradiol
Ethy 11
Ethynyloestradiol
Eticyclin
Eticyclol
Eticylol
Etinestrol
Etinestryl
Etinoestryl
Etistradiol
Etivex
Feminone
Follicoral
Ginestrene
Gynolett
Inestra
Kolpolyn
Linoral
Lynoral
Menolyn
NSC-10973
Neo-Estrone
Nogest-S
Novestrol
Oradiol
Orestralyn
Orestrayln
Ovex
Palonyl
Perovex
Primogyn
Primogyn C
Primogyn M
Progynon C
Progynon M
Prosexol
Spanestrin
Thiuram E
Thiuranide
Ylestol
Ylestrol
component of Brevicon
component of Demulen
component of Desogen
component of Estopherol
component of Estostep
component of Estrostep
component of Gynetone
component of Halodrin
component of Levlen
component of Lo/ovral
component of Loestrin
component of Modicon
component of Neocon
component of Nolestrin
component of Nordette
component of Norethin 1/35e
component of Norethrin 1/35e
component of Norlestrin
component of Oracon
component of Ortho-cyclen
component of Ortho-novum
component of Ortrel
component of Ovcon
component of Ovral
component of Tri-levlen
component of Triphasil
component of Zorane
estradiol, 17-ethynyl-
ethinylestradiol
ethynylestradiol

C_p,gas : Ideal gas heat capacity (J/mol×K).
Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
Δ_fusH : Enthalpy of fusion at a given temperature (kJ/mol).
log₁₀WS : Log10 of Water solubility in mol/l.
logP_oct/wat : Octanol/Water partition coefficient.
McVol : McGowan's characteristic volume (ml/mol).
I_np : Non-polar retention indices.
T_fus : Normal melting (fusion) point (K).
¹: Molecular weight from the IUPAC atomic weights tables.

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Physical Properties

Property	Value	Unit	Source
Δ_fusH°	33.80	kJ/mol	Joback Calculated Property
log₁₀WS	[-4.30; -4.30]
log₁₀WS	-4.30		Aq. Solubility Prediction
log₁₀WS	-4.30		Estimated Solubility
logP_oct/wat	3.613		Crippen Calculated Property
McVol	239.460	ml/mol	McGowan Calculated Property
I_np	[2719.00; 2782.90]
I_np	2782.90		NIST
I_np	2719.00		NIST
I_np	2719.00		NIST
T_fus	459.00 ± 1.00	K	NIST

Cheméo can also estimate Normal Boiling Point Temperature, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
C_p,gas	[807.92; 972.66]	J/mol×K	[871.68; 1118.23]

C_p,gas	807.92	J/mol×K	871.68	Joback Calculated Property
C_p,gas	830.72	J/mol×K	912.77	Joback Calculated Property
C_p,gas	854.73	J/mol×K	953.86	Joback Calculated Property
C_p,gas	880.44	J/mol×K	994.95	Joback Calculated Property
C_p,gas	908.35	J/mol×K	1036.05	Joback Calculated Property
C_p,gas	938.92	J/mol×K	1077.14	Joback Calculated Property
C_p,gas	972.66	J/mol×K	1118.23	Joback Calculated Property
Δ_fusH	27.57	kJ/mol	456.20	NIST

Similar Compounds

Estra-1,3,5(10)-triene-3,17-diol, 17-methyl-, (17«beta»)-.

17.alpha.-ethynylestradiol, 3-propionate.

1,3,5(10)-Oestratriene-3,17«beta»-diol, 3-non-deriv-17-HFB.

Estra-1,3,5(10)-trien-17-ol, 3-methoxy-, (17«beta»)-.

1,3,5(10)-Oestratrien-17«alpha»-ol, 3-methoxy.

(17«alpha»)-3-Methoxyestra-1,3,5(10)-trien-17-ol.

Find more compounds similar to Ethinyl Estradiol.

Mixtures

Sources

Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
Crippen Method
Aqueous Solubilities of Estrone, 17p-Estradiol, 17a.-Ethynylestradiol, and Bisphenol A
Joback Method
Aqueous Solubility Prediction Method
Estimated Solubility Method
McGowan Method
NIST Webbook

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These property values are available through the Cheméo API. A free account gives you an access key.

Chemical Properties of Ethinyl Estradiol (CAS 57-63-6)

Physical Properties

Temperature Dependent Properties

Similar Compounds

Mixtures

Sources