Chemical Properties of Mestranol (CAS 72-33-3)

InChI

InChI=1S/C21H26O2/c1-4-21(22)12-10-19-18-7-5-14-13-15(23-3)6-8-16(14)17(18)9-11-20(19,21)2/h1,6,8,13,17-19,22H,5,7,9-12H2,2-3H3/t17?,18?,19?,20?,21-/m0/s1

InChI Key

IMSSROKUHAOUJS-ALAWOQLPSA-N

Formula

C21H26O2

SMILES

C#CC1(O)CCC2C3CCc4cc(OC)ccc4C3CCC21C

Molecular Weight¹

310.43

CAS

72-33-3

Other Names

• 19-Norpregna-1,3,5(10)-trien-20-yn-17-ol, 3-methoxy-, (17«alpha»)-
• 19-Nor-17«alpha»-pregna-1,3,5(10)-trien-20-yn-17-ol, 3-methoxy-
• «delta»-MVE
• Devocin
• Ethynylestradiol methyl ether
• Ethynylestradiol 3-methyl ether
• EE 3ME
• Inostral
• Norquen
• Ovastol
• 17«alpha»-Ethinylestradiol 3-Methyl ether
• 17«alpha»-Ethynylestradiol 3-methyl ether
• 17-Ethynylestradiol 3-methyl ether
• 3-Methoxy-17«alpha»-ethynylestradiol
• 3-Methoxyethynylestradiol
• 3-O-Methylethynylestradiol
• (+)-17«alpha»-Ethynyl-17«beta»-hydroxy-3-methoxy-1,3,5(10)-estratriene
• (+)-17«alpha»-Ethynyl-17«beta»-hydroxy-3-methoxy-1,3,5(10)-oestratriene
• Estra-1,3,5(10)-trien-17«beta»-ol, 17-ethynyl-3-methoxy-
• Ethinyloestradiol 3-methyl ether
• Ethynyloestradiol 3-methyl ether
• 17«alpha»-Ethinyl oestradiol 3-methyl ether
• 17«alpha»-Ethynyl-3-methoxy-17«beta»-hydroxy-«DELTA»1,3,5(10)-estratriene
• 17«alpha»-Ethynyl-3-methoxy-17«beta»-hydroxy-«DELTA»1,3,5(10)-oestratriene
• 17«alpha»-Ethynyloestradiol 3-methyl ether
• 17«alpha»-19-Norpregna-1,3,5(10)-trien-20-yn-17-ol, 3-methoxy-
• 17-Ethynyl-3-methoxy-1,3,5(10)-estratrien-17«beta»-ol
• 17-Ethynyl-3-methoxy-1,3,5(10)-oestratien-17«beta»-ol
• 3-Methoxy-17«alpha»-ethinyloestradiol
• 3-Methoxy-17«alpha»-ethynyl-1,3,5(10)-estratrien-17«beta»-ol
• 3-Methoxy-17«alpha»-ethynyl-1,3,5(10)-oestratrien-17«beta»-ol
• 3-Methoxy-17«alpha»-ethynyloestradiol
• 3-Methoxy-19-nor-17«alpha»-pregna-1,3,5(10)-trien-20-yn-17-ol
• 3,17-«beta»-Dihydroxy-17-«alpha»-ethynyl-1,3,5(10)-estratriene-3-methyl ether
• Estra-1,3,5(10)-trien-17-«beta»-ol, 17-«alpha»-ethynyl-3-methoxy-
• 17-«alpha»-Ethynyl-3-methoxy-1,3,5(10)-estratrien-17-«beta»-ol
• 17«alpha»-Ethynyloestradiol methyl ether
• 17-Ethynyloestradiol 3-methyl ether
• 3-Methoxyethynyloestradiol
• 3-Methoxy-17-ethynyloestradiol-17-«beta»
• 3-Methoxy-17-«alpha»-19-norpregna-1,3,5(10)-trien-20-yn-17-ol
• (17-«alpha»)-3-METHOXY-19-NORPREGNA-1,3,5(10)-TRIEN-20-YN-17-OL
• 3-Methylethynyloestradiol
• 3-Methoxy-19-nor-17«alpha»-pregna-1,3,5(10)-trien-20-yn-17«beta»-ol
• Menophase
• 3-Methoxy-19-norpregna-1,3,5(10)-trien-20-yn-17-ol (mestranol)

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_fusH : Enthalpy of fusion at a given temperature (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfG°	331.99	kJ/mol	Joback Calculated Property
ΔfH°gas	-59.85	kJ/mol	Joback Calculated Property
ΔfusH°	31.41	kJ/mol	Joback Calculated Property
ΔvapH°	82.05	kJ/mol	Joback Calculated Property
log10WS	-5.48		Crippen Calculated Property
logPoct/wat	3.916		Crippen Calculated Property
McVol	253.550	ml/mol	McGowan Calculated Property
Pc	1982.35	kPa	Joback Calculated Property
Inp	[2612.00; 2612.00]
Inp	2612.00		NIST
Inp	2612.00		NIST
Tboil	841.14	K	Joback Calculated Property
Tc	1075.44	K	Joback Calculated Property
Tfus	427.00 ± 1.00	K	NIST
Vc	0.952	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[835.27; 978.99]	J/mol×K	[841.14; 1075.44]
Cp,gas	835.27	J/mol×K	841.14	Joback Calculated Property
Cp,gas	857.34	J/mol×K	880.19	Joback Calculated Property
Cp,gas	879.70	J/mol×K	919.24	Joback Calculated Property
Cp,gas	902.71	J/mol×K	958.29	Joback Calculated Property
Cp,gas	926.69	J/mol×K	997.34	Joback Calculated Property
Cp,gas	952.01	J/mol×K	1036.39	Joback Calculated Property
Cp,gas	978.99	J/mol×K	1075.44	Joback Calculated Property
ΔfusH	34.55	kJ/mol	424.10	NIST

Similar Compounds

Find more compounds similar to Mestranol.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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