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Molecule
Duroquinone
CAS: 527-17-3 · C10H12O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 527-17-3
- Molecular Formula
- C10H12O2
- Molecular Mass
- 164.20 g/mol
Identifiers
CAS Registry Number
527-17-3
SMILES
CC1=C(C)C(=O)C(C)=C(C)C1=O
InChI Key
WAMKWBHYPYBEJY-UHFFFAOYSA-N
InChI
InChI=1S/C10H12O2/c1-5-6(2)10(12)8(4)7(3)9(5)11/h1-4H3
Names and Synonyms
- Duroquinone Synonym
- 2,5-Cyclohexadiene-1,4-dione, 2,3,5,6-tetramethyl- Synonym
- p-Benzoquinone, 2,3,5,6-tetramethyl- Synonym
- p-Benzoquinone, tetramethyl-, semiquinone Synonym
- p-Benzoquinone, tetramethyl- Synonym
- 2,3,5,6-Tetramethyl-2,5-cyclohexadiene-1,4-dione Synonym
- Duroquinone Synonym
- Tetramethyl-p-benzoquinone Synonym
- 2,3,5,6-Tetramethyl-1,4-benzoquinone Synonym
- 2,3,5,6-Tetramethylbenzoquinone Synonym
- 2,3,5,6-Tetramethyl-p-benzoquinone Synonym
- Tetramethylquinone Synonym
- Tetramethyl-1,4-benzoquinone Synonym
- Tetramethyl-p-quinone Synonym
- TMQ Synonym
- Tetramethylbenzoquinone Synonym
- NSC 2068 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 164.20 g/mol | CAS Common Chemistry |
| 164.20399999999998 g/mol | RDKit | |
| 164.204 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Duroquinone | CAS Common Chemistry |
| Canonical SMILES | O=C1C(=C(C(=O)C(=C1C)C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H12O2/c1-5-6(2)10(12)8(4)7(3)9(5)11/h1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WAMKWBHYPYBEJY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 111.5 °C | CAS Common Chemistry |
| Name | Duroquinone | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 1.811 | RDKit |
| Molar Refractivity | 46.76200000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 164.083729624 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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
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MW = 164.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H12O2.
