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Molecule
Hexestrol
CAS: 84-16-2 · C18H22O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 84-16-2
- Molecular Formula
- C18H22O2
- Molecular Mass
- 270.37 g/mol
Identifiers
CAS Registry Number
84-16-2
SMILES
CC[C@H](c1ccc(O)cc1)[C@@H](CC)c1ccc(O)cc1
InChI Key
PBBGSZCBWVPOOL-HDICACEKNA-N
InChI
InChI=1/C18H22O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,17-20H,3-4H2,1-2H3/t17-,18+
Names and Synonyms
- Hexestrol Synonym
- Phenol, 4,4′-[(1R,2S)-1,2-diethyl-1,2-ethanediyl]bis-, rel- Synonym
- Phenol, 4,4′-(1,2-diethylethylene)di-, meso- Synonym
- Phenol, 4,4′-(1,2-diethyl-1,2-ethanediyl)bis-, (R*,S*)- Synonym
- rel-4,4′-[(1R,2S)-1,2-Diethyl-1,2-ethanediyl]bis[phenol] Synonym
- meso-3,4-Bis(p-hydroxyphenyl)-n-hexane Synonym
- Cycloestrol Synonym
- meso-3,4-Di(p-hydroxyphenyl)-n-hexane Synonym
- Extra-Plex Synonym
- Hexanoestrol Synonym
- meso-Hexestrol Synonym
- Hormoestrol Synonym
- Synthovo Synonym
- Syntrogene Synonym
- Hexestrol Synonym
- Sinestrol Synonym
- Estrifar Synonym
- Estronal Synonym
- Hexestrofen Synonym
- Hexoestrol Synonym
- Synestrol Synonym
- Synoestrol Synonym
- Mesohexestrol Synonym
- Hexron Synonym
- Erythrohexestrol Synonym
- NSC 9894 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 270.37 g/mol | CAS Common Chemistry |
| 270.37199999999996 g/mol | RDKit | |
| 270.372 g/mol | RDKit | |
| Canonical SMILES | OC1=CC=C(C=C1)C(CC)C(C2=CC=C(O)C=C2)CC | CAS Common Chemistry |
| InChI | InChI=1/C18H22O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,17-20H,3-4H2,1-2H3/t17-,18+ | CAS Common Chemistry |
| InChI Key | InChIKey=PBBGSZCBWVPOOL-HDICACEKNA-N | CAS Common Chemistry |
| Melting Point | 185-188 °C | CAS Common Chemistry |
| Name | Hexestrol | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 4.785200000000004 | RDKit |
| 4.7852 | RDKit | |
| Molar Refractivity | 82.27760000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 270.161979944 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
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MW = 270.37 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C18H22O2.
