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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 Mass:
124.14 g/mol
Names and Synonyms:
4-Methylcatechol
1,2-Benzenediol, 4-methyl-
Pyrocatechol, 4-methyl-
4-Methyl-1,2-benzenediol
Homocatechol
Homopyrocatechol
4-Methylcatechol
4-Methylpyrocatechol
p-Methylpyrocatechol
3,4-Dihydroxytoluene
Toluene-3,4-diol
4-Methyl-1,2-dihydroxybenzene
1,2-Dihydroxy-4-methylbenzene
2-Hydroxy-4-methylphenol
5-Methylcatechol
1-Methyl-3,4-dihydroxybenzene
NSC 17489
p-Methylcatechol
4-Methylbenzcatechin
4-Methyl-1,2-benzediol
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
Key Properties
Boiling Point
251 °C
CAS Common Chemistry
Melting Point
65 °C
CAS Common Chemistry
Density
1.13 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 124.14 g/mol | CAS Common Chemistry |
| 124.13899999999998 g/mol | RDKit | |
| 124.052429496 g/mol | RDKit | |
| Density | 1.13 g/cm³ | CAS Common Chemistry |
| 1.1287 g/cm3 @ Temp: 73.6000390625 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/4-Methylcatechol | CAS Common Chemistry |
| Boiling Point | 251 °C | CAS Common Chemistry |
| Canonical SMILES | OC1=CC=C(C=C1O)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZBCATMYQYDCTIZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 65 °C | CAS Common Chemistry |
| Name | 4-Methylcatechol | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 1.4062199999999996 | RDKit |
| Molar Refractivity | 34.5086 | RDKit |
