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Tert-Butyl-1,4-Benzoquinone
CAS: 3602-55-9 | C10H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3602-55-9
Molecular Formula:
C10H12O2
Molecular Mass:
164.20 g/mol
Names and Synonyms:
Tert-Butyl-1,4-Benzoquinone
2,5-Cyclohexadiene-1,4-dione, 2-(1,1-dimethylethyl)-
p-Benzoquinone, 2-tert-butyl-
p-Benzoquinone, tert-butyl-
2-(1,1-Dimethylethyl)-2,5-cyclohexadiene-1,4-dione
tert-Butylquinone
tert-Butyl-p-benzoquinone
2-tert-Butyl-1,4-benzoquinone
tert-Butyl-1,4-benzoquinone
2-tert-Butyl-p-benzoquinone
tert-Butylbenzoquinone
NSC 124503
2-(tert-Butyl)benzoquinone
2-tert-Butylcyclohexa-2,5-diene-1,4-dione
Identifiers:
SMILES:
CC(C)(C)C1=CC(=O)C=CC1=O
InChI:
InChI=1S/C10H12O2/c1-10(2,3)8-6-7(11)4-5-9(8)12/h4-6H,1-3H3
Key Properties
Melting Point
59 °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 | 164.20 g/mol | CAS Common Chemistry |
| 164.20399999999998 g/mol | RDKit | |
| 164.083729624 g/mol | RDKit | |
| Canonical SMILES | O=C1C=CC(=O)C(=C1)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H12O2/c1-10(2,3)8-6-7(11)4-5-9(8)12/h4-6H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NCCTVAJNFXYWTM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 59 °C | CAS Common Chemistry |
| Name | tert-Butyl-1,4-benzoquinone | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 1.6669 | RDKit |
| Molar Refractivity | 46.69200000000002 | RDKit |
