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2-Amino-4,6-Dimethylphenol
CAS: 41458-65-5 | C8H11NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
41458-65-5
Molecular Formula:
C8H11NO
Molecular Weight:
137.18200000000002 g/mol
Names and Synonyms:
2-Amino-4,6-Dimethylphenol
NSC 315547
2,4-Dimethyl-6-aminophenol
6-Amino-2,4-dimethylphenol
4,6-Dimethyl-2-aminophenol
2-Hydroxy-3,5-dimethylaniline
6-Amino-2,4-xylenol
1-Amino-2-hydroxy-3,5-dimethylbenzene
2-Amino-4,6-dimethylphenol
2,4-Xylenol, 6-amino-
Phenol, 2-amino-4,6-dimethyl-
Identifiers:
SMILES:
Cc1cc(C)c(O)c(N)c1
InChI:
InChI=1S/C8H11NO/c1-5-3-6(2)8(10)7(9)4-5/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 | 137.18200000000002 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 | 1.5912400000000002 | RDKit |
| molecular_mass | 137.18 g/mol | Legacy Database |
| cas-canonical-smile | OC1=C(N)C=C(C=C1C)C None | Legacy Database |
| cas-inchi | InChI=1S/C8H11NO/c1-5-3-6(2)8(10)7(9)4-5/h3-4,10H,9H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=GISWNAMJAQRJPC-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 130 °C None | Legacy Database |
| cas-name | 2-Amino-4,6-dimethylphenol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 41.99320000000001 | RDKit |
