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Tetrahydroxy-1,4-Benzoquinone
CAS: 319-89-1 | C6H4O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
319-89-1
Molecular Formula:
C6H4O6
Molecular Mass:
172.09 g/mol
Names and Synonyms:
Tetrahydroxy-1,4-Benzoquinone
2,5-Cyclohexadiene-1,4-dione, 2,3,5,6-tetrahydroxy-
p-Benzoquinone, 2,3,5,6-tetrahydroxy-
p-Benzoquinone, tetrahydroxy-
Quinone, tetrahydroxy-
2,3,5,6-Tetrahydroxy-2,5-cyclohexadiene-1,4-dione
HPEK-1
Kelox
Tetrahydroxy-p-benzoquinone
Tetroquinone
Tetrahydroxyquinone
Tetrahydroxy-1,4-benzoquinone
Tetrahydroxy-p-quinone
2,3,5,6-Tetrahydroxy-p-benzoquinone
Tetrahydroxyparabenzoquinone
Terasin
THQ
2,3,5,6-Tetrahydroxybenzoquinone
Tetrahydroxybenzoquinone
2,3,5,6-Tetrahydroxy-1,4-benzoquinone
NSC 112931
Identifiers:
SMILES:
O=C1C(O)=C(O)C(=O)C(O)=C1O
InChI:
InChI=1S/C6H4O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h7-8,11-12H
Key Properties
Melting Point
>300 °C
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 | 172.09 g/mol | CAS Common Chemistry |
| 172.09199999999998 g/mol | RDKit | |
| 172.00078784800002 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 |
| Molar Refractivity | 34.581199999999995 | RDKit |
