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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 Weight:
122.12299999999998 g/mol
Names and Synonyms:
Methyl-1,4-Benzoquinone
2-Methyl-2,5-cyclohexadien-1,4-dione
Cresoquinone
Methyl-p-quinone
NSC 405002
Methyl-p-benzoquinone
Monomethyl-p-benzoquinone
Methyl-1,4-benzoquinone
2-Methylquinone
2-Methyl-1,4-benzoquinone
2-Methylbenzoquinone
p-Toluquinone
2-Methyl-p-benzoquinone
Methyl-p-benzoquinone
2-Methyl-2,5-cyclohexadiene-1,4-dione
p-Benzoquinone, methyl-
p-Benzoquinone, 2-methyl-
2,5-Cyclohexadiene-1,4-dione, 2-methyl-
Identifiers:
SMILES:
CC1=CC(=O)C=CC1=O
InChI:
InChI=1S/C7H6O2/c1-5-4-6(8)2-3-7(5)9/h2-4H,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 | 122.12299999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 122.036779432 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 | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 34.14 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.6407 | RDKit |
| molecular_mass | 122.12 g/mol | Legacy Database |
| density | 1.08 g/cm³ | Legacy Database |
| cas-canonical-smile | O=C1C=CC(=O)C(=C1)C None | Legacy Database |
| cas-density | 1.08 g/cm3 @ Temp: 75.5 °C None | Legacy Database |
| cas-inchi | InChI=1S/C7H6O2/c1-5-4-6(8)2-3-7(5)9/h2-4H,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=VTWDKFNVVLAELH-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 69 °C None | Legacy Database |
| cas-name | Methyl-1,4-benzoquinone None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 32.91099999999999 | RDKit |
