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4-Amino-3,5-Dimethylphenol
CAS: 3096-70-6 | C8H11NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3096-70-6
Molecular Formula:
C8H11NO
Molecular Weight:
137.18199999999996 g/mol
Names and Synonyms:
4-Amino-3,5-Dimethylphenol
Phenol, 4-amino-3,5-dimethyl-
3,5-Xylenol, 4-amino-
4-Amino-3,5-dimethylphenol
4-Hydroxy-2,6-dimethylaniline
3,5-Dimethyl-4-aminophenol
4-Hydroxy-2,6-xylidine
4-Amino-3,5-xylenol
NSC 38030
Identifiers:
SMILES:
Cc1cc(O)cc(C)c1N
InChI:
InChI=1S/C8H11NO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,9H2,1-2H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 137.18199999999996 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 137.084063972 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 | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 46.25 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.5912399999999998 | RDKit |
| molecular_mass | 137.18 g/mol | Legacy Database |
| cas-canonical-smile | OC=1C=C(C(N)=C(C1)C)C None | Legacy Database |
| cas-inchi | InChI=1S/C8H11NO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,9H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=GCWYXRHXGLFVFE-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 163 °C None | Legacy Database |
| cas-name | 4-Amino-3,5-dimethylphenol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 41.99320000000001 | RDKit |
