Back to Search
Molecule
2,6-Dimethyl-1,4-Benzoquinone
CAS: 527-61-7 · C8H8O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 527-61-7
- Molecular Formula
- C8H8O2
- Molecular Mass
- 136.15 g/mol
Identifiers
CAS Registry Number
527-61-7
SMILES
CC1=CC(=O)C=C(C)C1=O
InChI Key
SENUUPBBLQWHMF-UHFFFAOYSA-N
InChI
InChI=1S/C8H8O2/c1-5-3-7(9)4-6(2)8(5)10/h3-4H,1-2H3
Names and Synonyms
- 2,6-Dimethyl-1,4-Benzoquinone Synonym
- 2,5-Cyclohexadiene-1,4-dione, 2,6-dimethyl- Synonym
- p-Benzoquinone, 2,6-dimethyl- Synonym
- 2,6-Dimethyl-2,5-cyclohexadiene-1,4-dione Synonym
- m-Xyloquinone Synonym
- 2,6-Dimethyl-p-benzoquinone Synonym
- 2,6-Dimethylbenzoquinone Synonym
- 2,6-Dimethyl-1,4-benzoquinone Synonym
- 2,6-Xyloquinone Synonym
- 3,5-Dimethylbenzoquinone Synonym
- 3,5-Dimethyl-1,4-benzoquinone Synonym
- NSC 17549 Synonym
- 3,5-Dimethyl-p-benzoquinone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 136.15 g/mol | CAS Common Chemistry |
| 136.14999999999998 g/mol | RDKit | |
| Canonical SMILES | O=C1C=C(C(=O)C(=C1)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H8O2/c1-5-3-7(9)4-6(2)8(5)10/h3-4H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SENUUPBBLQWHMF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 72.5 °C | CAS Common Chemistry |
| Name | 2,6-Dimethyl-1,4-benzoquinone | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 1.0308 | RDKit |
| Molar Refractivity | 37.528000000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 136.052429496 g/mol | RDKit |
| Boiling Point | 20-40 °C @ 0.04 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 136.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H8O2.
