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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
Names and Synonyms:
2,3-Dimethoxy-5-Methyl-1,4-Benzenediol
1,4-Benzenediol, 2,3-dimethoxy-5-methyl-
Hydroquinone, 2,3-dimethoxy-5-methyl-
2,3-Dimethoxy-5-methyl-1,4-benzenediol
Coenzyme Q0, dihydro-
Reduced coenzyme Q0
2,3-Dimethoxy-5-methyl-1,4-hydroquinone
2,3-Dimethoxy-5-methyl-1,4-benzohydroquinone
Ubiquinol 0
2,3-Dimethoxy-5-methylhydroquinone
2,3-Dimethoxy-5-methylbenzohydroquinone
2,3-Dimethoxy-5-methyl-1,4-dihydroxybenzene
Identifiers:
SMILES:
COc1c(O)cc(C)c(O)c1OC
InChI:
InChI=1S/C9H12O4/c1-5-4-6(10)8(12-2)9(13-3)7(5)11/h4,10-11H,1-3H3
Key Properties
Melting Point
74.5-75.5 °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 | 184.19 g/mol | CAS Common Chemistry |
| 184.19099999999997 g/mol | RDKit | |
| 184.073558864 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 |
| Molar Refractivity | 47.61260000000003 | RDKit |
