Back to Search
Molecule
2,6-Diisopropyl-1,4-Benzoquinone
CAS: 1988-11-0 · C12H16O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1988-11-0
- Molecular Formula
- C12H16O2
- Molecular Mass
- 192.26 g/mol
Identifiers
CAS Registry Number
1988-11-0
SMILES
CC(C)C1=CC(=O)C=C(C(C)C)C1=O
InChI Key
DDXYWFGBQZICBD-UHFFFAOYSA-N
InChI
InChI=1S/C12H16O2/c1-7(2)10-5-9(13)6-11(8(3)4)12(10)14/h5-8H,1-4H3
Names and Synonyms
- 2,6-Diisopropyl-1,4-Benzoquinone Systematic Name
- 2,5-Cyclohexadiene-1,4-dione, 2,6-bis(1-methylethyl)- Synonym
- p-Benzoquinone, 2,6-diisopropyl- Synonym
- 2,6-Bis(1-methylethyl)-2,5-cyclohexadiene-1,4-dione Synonym
- 2,6-Diisopropyl-p-benzoquinone Synonym
- 2,6-Diisopropyl-1,4-benzoquinone Synonym
- 2,3-Diisopropyl-p-benzoquinone Synonym
- 2,6-Di(propan-2-yl)cyclohexa-2,5-diene-1,4-dione Synonym
- 2,6-Bis(propan-2-yl)cyclohexa-2,5-diene-1,4-dione Synonym
- 2,6-Diisopropylcyclohexa-2,5-diene-1,4-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 192.26 g/mol | CAS Common Chemistry |
| 192.25799999999995 g/mol | RDKit | |
| 192.258 g/mol | RDKit | |
| Canonical SMILES | O=C1C=C(C(=O)C(=C1)C(C)C)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H16O2/c1-7(2)10-5-9(13)6-11(8(3)4)12(10)14/h5-8H,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DDXYWFGBQZICBD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,6-Diisopropyl-1,4-benzoquinone | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 2.303 | RDKit |
| Molar Refractivity | 55.85600000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 192.115029752 g/mol | RDKit |
| Boiling Point | 130-131 °C @ 4-5 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 = 192.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H16O2.
