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4-Ethoxyphenol
CAS: 622-62-8 | C8H10O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
622-62-8
Molecular Formula:
C8H10O2
Molecular Weight:
138.16599999999997 g/mol
Names and Synonyms:
4-Ethoxyphenol
Phenol, 4-ethoxy-
Phenol, p-ethoxy-
4-Ethoxyphenol
Hydroquinone monoethyl ether
p-Ethoxyphenol
p-Hydroxyphenetole
Hydroquinone ethyl ether
NSC 9885
Ethyl 4-Hydroxyphenyl ether
Identifiers:
SMILES:
CCOc1ccc(O)cc1
InChI:
InChI=1S/C8H10O2/c1-2-10-8-5-3-7(9)4-6-8/h3-6,9H,2H2,1H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 138.17 g/mol | Legacy Database |
| cas-boiling-point | 246.5 °C None | Legacy Database |
| cas-canonical-smile | OC1=CC=C(OCC)C=C1 None | Legacy Database |
| cas-inchi | InChI=1S/C8H10O2/c1-2-10-8-5-3-7(9)4-6-8/h3-6,9H,2H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=LKVFCSWBKOVHAH-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 66.5 °C None | Legacy Database |
| cas-name | 4-Ethoxyphenol None | Legacy Database |
| LogP | 1.7908999999999997 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 138.16599999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 138.06807956 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 29.46 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 39.27580000000001 | RDKit |
