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3-Methylcatechol
CAS: 488-17-5 | C7H8O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
488-17-5
Molecular Formula:
C7H8O2
Molecular Weight:
124.13899999999998 g/mol
Names and Synonyms:
3-Methylcatechol
1,2-Benzenediol, 3-methyl-
Pyrocatechol, 3-methyl-
3-Methyl-1,2-benzenediol
3-Methylcatechol
3-Methylpyrocatechol
3-Methyl-1,2-dihydroxybenzene
2,3-Dihydroxytoluene
1,2-Dihydroxy-3-methylbenzene
2,3-Toluenediol
2-Hydroxy-3-methylphenol
2-Hydroxy-6-methylphenol
NSC 66523
Identifiers:
SMILES:
Cc1cccc(O)c1O
InChI:
InChI=1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 124.13899999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 124.052429496 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 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 | 40.46 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.4062199999999998 | RDKit |
| molecular_mass | 124.14 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/3-Methylcatechol None | Legacy Database |
| cas-boiling-point | 241 °C None | Legacy Database |
| cas-canonical-smile | OC1=CC=CC(=C1O)C None | Legacy Database |
| cas-inchi | InChI=1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=PGSWEKYNAOWQDF-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 68 °C None | Legacy Database |
| cas-name | 3-Methylcatechol None | Legacy Database |
| wikipedia-name | 3-Methylcatechol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 34.508599999999994 | RDKit |
