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2,3-Dimethoxy-5-Methyl-1,4-Benzoquinone
CAS: 605-94-7 | C9H10O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
605-94-7
Molecular Formula:
C9H10O4
Molecular Mass:
182.17 g/mol
Names and Synonyms:
2,3-Dimethoxy-5-Methyl-1,4-Benzoquinone
2,5-Cyclohexadiene-1,4-dione, 2,3-dimethoxy-5-methyl-
p-Benzoquinone, 2,3-dimethoxy-5-methyl-
2,3-Dimethoxy-5-methyl-2,5-cyclohexadiene-1,4-dione
Coenzyme Q0
2,3-Dimethoxy-5-methyl-p-benzoquinone
2,3-Dimethoxy-5-methyl-1,4-benzoquinone
Ubiquinone 0
Ubiquinone Q0
CoQ0
2-Methyl-4,5-dimethoxy-p-quinone
2,3-Dimethoxy-5-methylbenzoquinone
5,6-Dimethoxy-2-methyl-1,4-benzoquinone
2-Methyl-5,6-dimethoxybenzoquinone
Q0
2,3-Dimethoxy-6-methyl-1,4-benzoquinone
2,3-Dimethoxy-6-methyl-p-benzoquinone
2,3-Dimethoxy-5-methylcyclohexa-2,5-diene-1,4-dione
Identifiers:
SMILES:
COC1=C(OC)C(=O)C(C)=CC1=O
InChI:
InChI=1S/C9H10O4/c1-5-4-6(10)8(12-2)9(13-3)7(5)11/h4H,1-3H3
Key Properties
Melting Point
59-60 °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 | 182.17 g/mol | CAS Common Chemistry |
| 182.17499999999998 g/mol | RDKit | |
| 182.0579088 g/mol | RDKit | |
| Canonical SMILES | O=C1C=C(C(=O)C(OC)=C1OC)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H10O4/c1-5-4-6(10)8(12-2)9(13-3)7(5)11/h4H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UIXPTCZPFCVOQF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 59-60 °C | CAS Common Chemistry |
| Name | 2,3-Dimethoxy-5-methyl-1,4-benzoquinone | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 0.5889 | RDKit |
| Molar Refractivity | 44.81500000000002 | RDKit |
