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Hydroquinone Dibenzyl Ether
CAS: 621-91-0 | C20H18O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
621-91-0
Molecular Formula:
C20H18O2
Molecular Mass:
290.36 g/mol
Names and Synonyms:
Hydroquinone Dibenzyl Ether
Benzene, 1,4-bis(phenylmethoxy)-
Benzene, p-bis(benzyloxy)-
1,4-Bis(phenylmethoxy)benzene
Hydroquinone dibenzyl ether
p-Di(benzyloxy)benzene
1,4-Di(benzyloxy)benzene
p-Bis(benzyloxy)benzene
p-Hydroxyphenol dibenzyl ether
NSC 2206
1,4-Bis(benzyloxy)benzene
TS 425
Identifiers:
SMILES:
c1ccc(COc2ccc(OCc3ccccc3)cc2)cc1
InChI:
InChI=1S/C20H18O2/c1-3-7-17(8-4-1)15-21-19-11-13-20(14-12-19)22-16-18-9-5-2-6-10-18/h1-14H,15-16H2
Key Properties
Melting Point
128 °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 | 290.36 g/mol | CAS Common Chemistry |
| 290.36199999999997 g/mol | RDKit | |
| 290.130679816 g/mol | RDKit | |
| Canonical SMILES | O(C1=CC=C(OCC=2C=CC=CC2)C=C1)CC=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C20H18O2/c1-3-7-17(8-4-1)15-21-19-11-13-20(14-12-19)22-16-18-9-5-2-6-10-18/h1-14H,15-16H2 | CAS Common Chemistry |
| InChI Key | InChIKey=DYULYMCXVSRUPB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 128 °C | CAS Common Chemistry |
| Name | Hydroquinone dibenzyl ether | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 18.46 Ų | RDKit |
| LogP | 4.844600000000003 | RDKit |
| Molar Refractivity | 87.99000000000005 | RDKit |
