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Diethylstilbestrol

CAS: 56-53-1 | C18H20O2

2D Structure

3D Structure

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Basic Information

CAS Registry Number: 56-53-1
Molecular Formula: C18H20O2
Molecular Weight: 268.356 g/mol

Names and Synonyms:

Diethylstilbestrol
Phenol, 4,4′-[(1E)-1,2-diethyl-1,2-ethenediyl]bis-
4,4′-Stilbenediol, α,α′-diethyl-, (E)-
Phenol, 4,4′-(1,2-diethyl-1,2-ethenediyl)bis-, (E)-
4,4′-Stilbenediol, α,α′-diethyl-, trans-
4,4′-[(1E)-1,2-Diethyl-1,2-ethenediyl]bis[phenol]
Bio-des
Comestrol
Cyren A
DEB
DES
Di-Estryl
trans-α,α′-Diethyl-4,4′-stilbenediol
Domestrol
Estilbin MCO
Estrobene
Estrosyn
Fonatol
Grafestrol
Hi-Bestrol
Microest
Milestrol
Oestrogenine
Oestromenin
Oestromensyl
Palestrol
Serral
Sexocretin
Sibol
Stil
Stilbestrol
Stilbetin
Stilboestroform
Stilboestrol
Stilkap
Stil-Rol
Synthoestrin
Syntofolin
trans-Diethylstilbestrol
Diethylstilbestrol
Stilboefral
α,α′-Diethyl-4,4′-stilbenediol
Dawe's destrol solution
4,4′-Dihydroxy-α,β-diethylstilbene
Bufon
Antigestil
Neo-Oestranol I
Distilbene
Iscovesco
Synestrin
(E)-4,4′-(1,2-Diethyl-1,2-ethenediyl)bisphenol
α,α′-Diethylstilbenediol
Dawe's destrol
DiBestrol 2 Premix
Rumestrol 2
Rumestrol 1
4,4′-Dihydroxydiethylstilbene
Cyren
Synthofolin
Pabestrol
Estromenin
Menostilbeen
Agostilben
DES (synthetic estrogen)
trans-4,4′-Dihydroxy-α,β-diethylstilbene
(E)-3,4-Bis(4-hydroxyphenyl)-3-hexene
(E)-Diethylstilbestrol
Vagestrol
Oestromon
NSC 3070
Bertrol
trans-α,α′-Diethyl-4,4′-dihydroxystilbene
Estrogenine

Identifiers:

SMILES:
CC/C(=C(/CC)c1ccc(O)cc1)c1ccc(O)cc1
InChI:
InChI=1S/C18H20O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,19-20H,3-4H2,1-2H3/b18-17+

Spectral Data

NMR, IR, and Mass spectral data

1H NMR
13C NMR
Predicting NMR spectra...
10 ppm 9 8 7 6 5 4 3 2 1 0 ppm
Shift (ppm) Multiplicity Integration Assignment
200 ppm 180 160 140 120 100 80 60 40 20 0 ppm
Shift (ppm) DEPT Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

External Resources

All Properties

Comprehensive physical and chemical properties

Molecular

Property Value Source
Molecular Weight 268.356 g/mol RDKit

Exact

Property Value Source
Exact Molecular Weight 268.14632988 g/mol RDKit

Heavy

Property Value Source
Heavy Atom Count 20 count RDKit

Hydrogen

Property Value Source
Hydrogen Bond Acceptors 2 count RDKit
Hydrogen Bond Donors 2 count RDKit

Rotatable

Property Value Source
Rotatable Bonds 4 count RDKit

Aromatic

Property Value Source
Aromatic Ring Count 2 count RDKit

Topological

Property Value Source
Topological Polar Surface Area 40.46 Ų RDKit

Physical Properties

Property Value Source
LogP 4.828600000000005 RDKit
molecular_mass 268.36 g/mol Legacy Database
cas-canonical-smile OC1=CC=C(C=C1)C(=C(C2=CC=C(O)C=C2)CC)CC None Legacy Database
cas-inchi InChI=1S/C18H20O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,19-20H,3-4H2,1-2H3/b18-17+ None Legacy Database
cas-inchi-key InChIKey=RGLYKWWBQGJZGM-ISLYRVAYSA-N None Legacy Database
cas-melting-point 169-172 °C None Legacy Database
cas-name Diethylstilbestrol None Legacy Database

Molar

Property Value Source
Molar Refractivity 83.60960000000004 RDKit

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