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2,6-Di-Tert-Butyl-1,4-Benzoquinone
CAS: 719-22-2 | C14H20O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
719-22-2
Molecular Formula:
C14H20O2
Molecular Mass:
220.31 g/mol
Names and Synonyms:
2,6-Di-Tert-Butyl-1,4-Benzoquinone
2,5-Cyclohexadiene-1,4-dione, 2,6-bis(1,1-dimethylethyl)-
p-Benzoquinone, 2,6-di-tert-butyl-
2,6-Bis(1,1-dimethylethyl)-2,5-cyclohexadiene-1,4-dione
2,6-Di-tert-butyl-1,4-benzoquinone
2,6-Di-tert-butyl-p-quinone
2,6-Di-tert-butylbenzoquinone
2,6-Di-tert-butyl-p-benzoquinone
2,6-Di-tert-butylquinone
3,5-Di-tert-butyl-p-benzoquinone
3,5-Di-tert-butylquinone
2,6-Di-tert-butyl-2,5-cyclohexadiene-1,4-dione
NSC 14448
2,6-Di-tert-butyl-2,5-cyclohexadien-1,4-dione
2,6-Bis[1,1-dimethyl ethyl]quinone
2,6-Ditert-butylcyclohexa-2,5-diene-1,4-dione
Identifiers:
SMILES:
CC(C)(C)C1=CC(=O)C=C(C(C)(C)C)C1=O
InChI:
InChI=1S/C14H20O2/c1-13(2,3)10-7-9(15)8-11(12(10)16)14(4,5)6/h7-8H,1-6H3
Key Properties
Boiling Point
65-67 °C @ Press: 1 Torr
CAS Common Chemistry
Melting Point
65-67 °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 | 220.31 g/mol | CAS Common Chemistry |
| 220.31199999999995 g/mol | RDKit | |
| 220.14632988 g/mol | RDKit | |
| Boiling Point | 65-67 °C @ Press: 1 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C1C=C(C(=O)C(=C1)C(C)(C)C)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H20O2/c1-13(2,3)10-7-9(15)8-11(12(10)16)14(4,5)6/h7-8H,1-6H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RDQSIADLBQFVMY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 65-67 °C | CAS Common Chemistry |
| Name | 2,6-Di-tert-butyl-1,4-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 |
