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Molecule
2,3-Dimethoxy-5-Methyl-1,4-Benzenediol
CAS: 3066-90-8 · C9H12O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3066-90-8
- Molecular Formula
- C9H12O4
- Molecular Mass
- 184.19 g/mol
Identifiers
CAS Registry Number
3066-90-8
SMILES
COc1c(O)cc(C)c(O)c1OC
InChI Key
DSBZYDDWLLIJJS-UHFFFAOYSA-N
InChI
InChI=1S/C9H12O4/c1-5-4-6(10)8(12-2)9(13-3)7(5)11/h4,10-11H,1-3H3
Names and Synonyms
- 2,3-Dimethoxy-5-Methyl-1,4-Benzenediol Synonym
- 1,4-Benzenediol, 2,3-dimethoxy-5-methyl- Synonym
- Hydroquinone, 2,3-dimethoxy-5-methyl- Synonym
- 2,3-Dimethoxy-5-methyl-1,4-benzenediol Synonym
- Coenzyme Q0, dihydro- Synonym
- Reduced coenzyme Q0 Synonym
- 2,3-Dimethoxy-5-methyl-1,4-hydroquinone Synonym
- 2,3-Dimethoxy-5-methyl-1,4-benzohydroquinone Synonym
- Ubiquinol 0 Synonym
- 2,3-Dimethoxy-5-methylhydroquinone Synonym
- 2,3-Dimethoxy-5-methylbenzohydroquinone Synonym
- 2,3-Dimethoxy-5-methyl-1,4-dihydroxybenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 184.19 g/mol | CAS Common Chemistry |
| 184.19099999999997 g/mol | RDKit | |
| 184.191 g/mol | RDKit | |
| Canonical SMILES | OC=1C=C(C(O)=C(OC)C1OC)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H12O4/c1-5-4-6(10)8(12-2)9(13-3)7(5)11/h4,10-11H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DSBZYDDWLLIJJS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 74.5-75.5 °C | CAS Common Chemistry |
| Name | 2,3-Dimethoxy-5-methyl-1,4-benzenediol | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 58.92 Ų | RDKit |
| LogP | 1.42342 | RDKit |
| 1.4234 | RDKit | |
| Molar Refractivity | 47.61260000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 184.073558864 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 184.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H12O4.
