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3,5-Di-Tert-Butyl-1,2-Benzoquinone
CAS: 3383-21-9 | C14H20O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3383-21-9
Molecular Formula:
C14H20O2
Molecular Mass:
220.31 g/mol
Names and Synonyms:
3,5-Di-Tert-Butyl-1,2-Benzoquinone
3,5-Cyclohexadiene-1,2-dione, 3,5-bis(1,1-dimethylethyl)-
o-Benzoquinone, 3,5-di-tert-butyl-
3,5-Bis(1,1-dimethylethyl)-3,5-cyclohexadiene-1,2-dione
4,6-Di-tert-butyl-1,2-benzoquinone
3,5-Di-tert-butyl-o-quinone
4,6-Di-tert-butyl-o-benzoquinone
3,5-Di-tert-butyl-1,2-benzoquinone
3,5-Di-tert-butyl-o-benzoquinone
NSC 149061
DTBQ
3,5-Di-t-butyl-o-quinone
3,5-Di-tert-butylcyclohexa-3,5-diene-1,2-dione
3,5-Di-tert-butylquinone
3,5-Ditert-butylcyclohexa-3,5-diene-1,2-dione
Identifiers:
SMILES:
CC(C)(C)C1=CC(=O)C(=O)C(C(C)(C)C)=C1
InChI:
InChI=1S/C14H20O2/c1-13(2,3)9-7-10(14(4,5)6)12(16)11(15)8-9/h7-8H,1-6H3
Key Properties
Melting Point
113-114 °C @ Solvent: Ligroine
CAS Common Chemistry
Density
0.87 g/cm³
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 | 220.31 g/mol | CAS Common Chemistry |
| 220.31199999999995 g/mol | RDKit | |
| 220.14632988 g/mol | RDKit | |
| Density | 0.87 g/cm³ | CAS Common Chemistry |
| 0.87 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=C1C=C(C=C(C1=O)C(C)(C)C)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H20O2/c1-13(2,3)9-7-10(14(4,5)6)12(16)11(15)8-9/h7-8H,1-6H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NOUZOVBGCDDMSX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 113-114 °C @ Solvent: Ligroine | CAS Common Chemistry |
| Name | 3,5-Di-tert-butyl-1,2-benzoquinone | CAS Common Chemistry |
| Heavy Atom Count | 16 | 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 | 3.0832000000000015 | RDKit |
| Molar Refractivity | 65.09000000000003 | RDKit |
