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Molecule
Tetrahydroxy-1,4-Benzoquinone
CAS: 319-89-1 · C6H4O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 319-89-1
- Molecular Formula
- C6H4O6
- Molecular Mass
- 172.09 g/mol
Identifiers
CAS Registry Number
319-89-1
SMILES
O=C1C(O)=C(O)C(=O)C(O)=C1O
InChI Key
DGQOCLATAPFASR-UHFFFAOYSA-N
InChI
InChI=1S/C6H4O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h7-8,11-12H
Names and Synonyms
- Tetrahydroxy-1,4-Benzoquinone Systematic Name
- 2,5-Cyclohexadiene-1,4-dione, 2,3,5,6-tetrahydroxy- Synonym
- p-Benzoquinone, 2,3,5,6-tetrahydroxy- Synonym
- p-Benzoquinone, tetrahydroxy- Synonym
- Quinone, tetrahydroxy- Synonym
- 2,3,5,6-Tetrahydroxy-2,5-cyclohexadiene-1,4-dione Synonym
- HPEK-1 Synonym
- Kelox Synonym
- Tetrahydroxy-p-benzoquinone Synonym
- Tetroquinone Synonym
- Tetrahydroxyquinone Synonym
- Tetrahydroxy-1,4-benzoquinone Synonym
- Tetrahydroxy-p-quinone Synonym
- 2,3,5,6-Tetrahydroxy-p-benzoquinone Synonym
- Tetrahydroxyparabenzoquinone Synonym
- Terasin Synonym
- THQ Synonym
- 2,3,5,6-Tetrahydroxybenzoquinone Synonym
- Tetrahydroxybenzoquinone Synonym
- 2,3,5,6-Tetrahydroxy-1,4-benzoquinone Synonym
- NSC 112931 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 172.09 g/mol | CAS Common Chemistry |
| 172.09199999999998 g/mol | RDKit | |
| 172.092 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Tetrahydroxy-1,4-benzoquinone | CAS Common Chemistry |
| Canonical SMILES | O=C1C(O)=C(O)C(=O)C(O)=C1O | CAS Common Chemistry |
| InChI | InChI=1S/C6H4O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h7-8,11-12H | CAS Common Chemistry |
| InChI Key | InChIKey=DGQOCLATAPFASR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >300 °C | CAS Common Chemistry |
| Name | Tetrahydroxy-p-benzoquinone | CAS Common Chemistry |
| Tetrahydroxy-1,4-benzoquinone | CAS Common Chemistry | |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 115.06 Ų | RDKit |
| LogP | -0.20659999999999995 | RDKit |
| -0.2066 | RDKit | |
| Molar Refractivity | 34.581199999999995 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 172.00078784800002 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 172.09 g/mol. Edit any field — others recompute live.
