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Molecule
Dienestrol
CAS: 84-17-3 · C18H18O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 84-17-3
- Molecular Formula
- C18H18O2
- Molecular Mass
- 266.34 g/mol
Identifiers
CAS Registry Number
84-17-3
SMILES
CC=C(C(=CC)c1ccc(O)cc1)c1ccc(O)cc1
InChI Key
NFDFQCUYFHCNBW-UHFFFAOYSA-N
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
Names and Synonyms
- Dienestrol Synonym
- Phenol, 4,4′-(1,2-diethylidene-1,2-ethanediyl)bis- Synonym
- Phenol, 4,4′-(diethylideneethylene)di- Synonym
- 4,4′-(1,2-Diethylidene-1,2-ethanediyl)bis[phenol] Synonym
- 3,4-Bis(p-hydroxyphenyl)-2,4-hexadiene Synonym
- Cycladiene Synonym
- Dienestrol Synonym
- Dienol Synonym
- p,p′-(Diethylideneethylene)diphenol Synonym
- 4,4′-(Diethylideneethylene)diphenol Synonym
- 4,4′-Dihydroxy-γ,δ-diphenyl-β,δ-hexadiene Synonym
- Dinovex Synonym
- Di-(p-oxyphenyl)-2,4-hexadiene Synonym
- Estroral Synonym
- Gynefollin Synonym
- Oestrasid Synonym
- Oestrodiene Synonym
- Oestroral Synonym
- Restrol Synonym
- Retalon Synonym
- Sexadien Synonym
- 3,4-Di-p-(hydroxyphenyl)hexa-2,4-diene Synonym
- 2,4-Hexadiene, 3,4-bis(4-hydroxyphenyl)- Synonym
- Estrodienol Synonym
- Teserene Synonym
- Follidiene Synonym
- Follormon Synonym
- Dienesterol Synonym
- Synestrol Synonym
- Hormofemin Synonym
- DV Synonym
- Dienoestrol Synonym
- NSC 59809 Synonym
- Dehydrostilbestrol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 266.34 g/mol | CAS Common Chemistry |
| 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 |
| 4.6046 | RDKit | |
| Molar Refractivity | 83.51560000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 266.130679816 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 266.34 g/mol; density = 1.180 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C18H18O2.
