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Hexestrol
CAS: 84-16-2 | C18H22O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
84-16-2
Molecular Formula:
C18H22O2
Molecular Mass:
270.37 g/mol
Names and Synonyms:
Hexestrol
Phenol, 4,4′-[(1R,2S)-1,2-diethyl-1,2-ethanediyl]bis-, rel-
Phenol, 4,4′-(1,2-diethylethylene)di-, meso-
Phenol, 4,4′-(1,2-diethyl-1,2-ethanediyl)bis-, (R*,S*)-
rel-4,4′-[(1R,2S)-1,2-Diethyl-1,2-ethanediyl]bis[phenol]
meso-3,4-Bis(p-hydroxyphenyl)-n-hexane
Cycloestrol
meso-3,4-Di(p-hydroxyphenyl)-n-hexane
Extra-Plex
Hexanoestrol
meso-Hexestrol
Hormoestrol
Synthovo
Syntrogene
Hexestrol
Sinestrol
Estrifar
Estronal
Hexestrofen
Hexoestrol
Synestrol
Synoestrol
Mesohexestrol
Hexron
Erythrohexestrol
NSC 9894
Identifiers:
SMILES:
CC[C@H](c1ccc(O)cc1)[C@@H](CC)c1ccc(O)cc1
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+
Key Properties
Melting Point
185-188 °C
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 | 270.37 g/mol | CAS Common Chemistry |
| 270.37199999999996 g/mol | RDKit | |
| 270.161979944 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 |
| Molar Refractivity | 82.27760000000005 | RDKit |
