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Dienestrol
CAS: 84-17-3 | C18H18O2
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
84-17-3
Molecular Formula:
C18H18O2
Molecular Mass:
266.34 g/mol
Names and Synonyms:
Dienestrol
Phenol, 4,4′-(1,2-diethylidene-1,2-ethanediyl)bis-
Phenol, 4,4′-(diethylideneethylene)di-
4,4′-(1,2-Diethylidene-1,2-ethanediyl)bis[phenol]
3,4-Bis(p-hydroxyphenyl)-2,4-hexadiene
Cycladiene
Dienestrol
Dienol
p,p′-(Diethylideneethylene)diphenol
4,4′-(Diethylideneethylene)diphenol
4,4′-Dihydroxy-γ,δ-diphenyl-β,δ-hexadiene
Dinovex
Di-(p-oxyphenyl)-2,4-hexadiene
Estroral
Gynefollin
Oestrasid
Oestrodiene
Oestroral
Restrol
Retalon
Sexadien
3,4-Di-p-(hydroxyphenyl)hexa-2,4-diene
2,4-Hexadiene, 3,4-bis(4-hydroxyphenyl)-
Estrodienol
Teserene
Follidiene
Follormon
Dienesterol
Synestrol
Hormofemin
DV
Dienoestrol
NSC 59809
Dehydrostilbestrol
Identifiers:
SMILES:
CC=C(C(=CC)c1ccc(O)cc1)c1ccc(O)cc1
InChI:
InChI=1S/C18H18O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h3-12,19-20H,1-2H3
Key Properties
Melting Point
227-228 °C
CAS Common Chemistry
Density
1.18 g/cm³
CAS Common Chemistry
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 266.34 g/mol | CAS Common Chemistry |
| 266.130679816 g/mol | RDKit | |
| Density | 1.18 g/cm³ | CAS Common Chemistry |
| 1.184 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | OC1=CC=C(C=C1)C(=CC)C(=CC)C2=CC=C(O)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C18H18O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h3-12,19-20H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NFDFQCUYFHCNBW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 227-228 °C | CAS Common Chemistry |
| Name | Dienestrol | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 4.604600000000004 | RDKit |
| Molar Refractivity | 83.51560000000003 | RDKit |
