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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
Names and Synonyms:
2,3-Dimethoxy-2,5-Cyclohexadiene-1,4-Dione
2,5-Cyclohexadiene-1,4-dione, 2,3-dimethoxy-
p-Benzoquinone, 2,3-dimethoxy-
Quinone, 2,3-dimethoxy-
2,3-Dimethoxy-2,5-cyclohexadiene-1,4-dione
2,3-Dimethoxybenzoquinone
2,3-Dimethoxyquinone
2,3-Dimethoxy-1,4-benzoquinone
2,3-Dimethoxy-p-benzoquinone
NSC 56335
Identifiers:
SMILES:
COC1=C(OC)C(=O)C=CC1=O
InChI:
InChI=1S/C8H8O4/c1-11-7-5(9)3-4-6(10)8(7)12-2/h3-4H,1-2H3
Key Properties
Melting Point
66-67 °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 | 168.15 g/mol | CAS Common Chemistry |
| 168.14799999999997 g/mol | RDKit | |
| 168.042258736 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 |
| Molar Refractivity | 40.198000000000015 | RDKit |
