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Molecule
2,3-Dimethoxy-2,5-Cyclohexadiene-1,4-Dione
CAS: 3117-02-0 · C8H8O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3117-02-0
- Molecular Formula
- C8H8O4
- Molecular Mass
- 168.15 g/mol
Identifiers
CAS Registry Number
3117-02-0
SMILES
COC1=C(OC)C(=O)C=CC1=O
InChI Key
NADHCXOXVRHBHC-UHFFFAOYSA-N
InChI
InChI=1S/C8H8O4/c1-11-7-5(9)3-4-6(10)8(7)12-2/h3-4H,1-2H3
Names and Synonyms
- 2,3-Dimethoxy-2,5-Cyclohexadiene-1,4-Dione Synonym
- 2,5-Cyclohexadiene-1,4-dione, 2,3-dimethoxy- Synonym
- p-Benzoquinone, 2,3-dimethoxy- Synonym
- Quinone, 2,3-dimethoxy- Synonym
- 2,3-Dimethoxy-2,5-cyclohexadiene-1,4-dione Synonym
- 2,3-Dimethoxybenzoquinone Synonym
- 2,3-Dimethoxyquinone Synonym
- 2,3-Dimethoxy-1,4-benzoquinone Synonym
- 2,3-Dimethoxy-p-benzoquinone Synonym
- NSC 56335 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 168.15 g/mol | CAS Common Chemistry |
| 168.14799999999997 g/mol | RDKit | |
| 168.148 g/mol | RDKit | |
| Canonical SMILES | O=C1C=CC(=O)C(OC)=C1OC | CAS Common Chemistry |
| InChI | InChI=1S/C8H8O4/c1-11-7-5(9)3-4-6(10)8(7)12-2/h3-4H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NADHCXOXVRHBHC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 66-67 °C | CAS Common Chemistry |
| Name | 2,3-Dimethoxy-2,5-cyclohexadiene-1,4-dione | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.6 Ų | RDKit |
| LogP | 0.19879999999999987 | RDKit |
| 0.1988 | RDKit | |
| Molar Refractivity | 40.198000000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 168.042258736 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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.
External Resources
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MW = 168.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H8O4.
