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4-Methylresorcinol
CAS: 496-73-1 | C7H8O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
496-73-1
Molecular Formula:
C7H8O2
Molecular Weight:
124.13899999999998 g/mol
Names and Synonyms:
4-Methylresorcinol
4-Methyl-1,3-dihydroxybenzene
4-Methylresorcin
NKO 10
1,3-Dihydroxy-4-methylbenzene
2,4-Toluenediol
2,4-Dihydroxytoluene
4-Methylresorcinol
2,4-Dihydroxyphenylmethane
Cresorcinol
4-Methyl-1,3-benzenediol
Resorcinol, 4-methyl-
1,3-Benzenediol, 4-methyl-
Identifiers:
SMILES:
Cc1ccc(O)cc1O
InChI:
InChI=1S/C7H8O2/c1-5-2-3-6(8)4-7(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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 124.14 g/mol | Legacy Database |
| cas-boiling-point | 268.5 °C None | Legacy Database |
| cas-canonical-smile | OC1=CC=C(C(O)=C1)C None | Legacy Database |
| cas-inchi | InChI=1S/C7H8O2/c1-5-2-3-6(8)4-7(5)9/h2-4,8-9H,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=FNYDIAAMUCQQDE-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 106 °C None | Legacy Database |
| cas-name | 4-Methylresorcinol None | Legacy Database |
| LogP | 1.4062199999999998 | 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 |
