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4-Methylcatechol
CAS: 452-86-8 | C7H8O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
452-86-8
Molecular Formula:
C7H8O2
Molecular Weight:
124.13899999999998 g/mol
Names and Synonyms:
4-Methylcatechol
4-Methyl-1,2-benzediol
4-Methylbenzcatechin
p-Methylcatechol
NSC 17489
1-Methyl-3,4-dihydroxybenzene
5-Methylcatechol
2-Hydroxy-4-methylphenol
1,2-Dihydroxy-4-methylbenzene
4-Methyl-1,2-dihydroxybenzene
Toluene-3,4-diol
3,4-Dihydroxytoluene
p-Methylpyrocatechol
4-Methylpyrocatechol
4-Methylcatechol
Homopyrocatechol
Homocatechol
4-Methyl-1,2-benzenediol
Pyrocatechol, 4-methyl-
1,2-Benzenediol, 4-methyl-
Identifiers:
SMILES:
Cc1ccc(O)c(O)c1
InChI:
InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 124.14 g/mol | Legacy Database |
| density | 1.13 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/4-Methylcatechol None | Legacy Database |
| cas-boiling-point | 251 °C None | Legacy Database |
| cas-canonical-smile | OC1=CC=C(C=C1O)C None | Legacy Database |
| cas-density | 1.1287 g/cm3 @ Temp: 73.6000390625 °C None | Legacy Database |
| cas-inchi | InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=ZBCATMYQYDCTIZ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 65 °C None | Legacy Database |
| cas-name | 4-Methylcatechol None | Legacy Database |
| wikipedia-name | 4-Methylcatechol None | Legacy Database |
| LogP | 1.4062199999999996 | RDKit |
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 |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 34.5086 | RDKit |
