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Methyl-1,4-Benzoquinone
CAS: 553-97-9 | C7H6O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 553-97-9
- Molecular Formula
- C7H6O2
- Molecular Mass
- 122.12 g/mol
Identifiers
CAS Registry Number
553-97-9
SMILES
CC1=CC(=O)C=CC1=O
InChI Key
VTWDKFNVVLAELH-UHFFFAOYSA-N
InChI
InChI=1S/C7H6O2/c1-5-4-6(8)2-3-7(5)9/h2-4H,1H3
Names and Synonyms
- Methyl-1,4-Benzoquinone Systematic Name
- 2,5-Cyclohexadiene-1,4-dione, 2-methyl- Synonym
- p-Benzoquinone, 2-methyl- Synonym
- p-Benzoquinone, methyl- Synonym
- 2-Methyl-2,5-cyclohexadiene-1,4-dione Synonym
- Methyl-p-benzoquinone Synonym
- 2-Methyl-p-benzoquinone Synonym
- p-Toluquinone Synonym
- 2-Methylbenzoquinone Synonym
- 2-Methyl-1,4-benzoquinone Synonym
- 2-Methylquinone Synonym
- Methyl-1,4-benzoquinone Synonym
- Monomethyl-p-benzoquinone Synonym
- Methyl-p-benzoquinone Synonym
- NSC 405002 Synonym
- Methyl-p-quinone Synonym
- Cresoquinone Synonym
- 2-Methyl-2,5-cyclohexadien-1,4-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 122.12 g/mol | CAS Common Chemistry |
| 122.12299999999998 g/mol | RDKit | |
| 122.123 g/mol | RDKit | |
| Density | 1.08 g/cm³ | CAS Common Chemistry |
| 1.08 g/cm3 @ 75.5 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C1C=CC(=O)C(=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H6O2/c1-5-4-6(8)2-3-7(5)9/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VTWDKFNVVLAELH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 69 °C | CAS Common Chemistry |
| Name | Methyl-1,4-benzoquinone | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 0.6407 | RDKit |
| Molar Refractivity | 32.91099999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 122.036779432 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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.
External Resources
Related
Related molecules
Other compounds with formula C7H6O2.
