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Molecule
Tert-Butyl-1,4-Benzoquinone
CAS: 3602-55-9 · C10H12O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3602-55-9
- Molecular Formula
- C10H12O2
- Molecular Mass
- 164.20 g/mol
Identifiers
CAS Registry Number
3602-55-9
SMILES
CC(C)(C)C1=CC(=O)C=CC1=O
InChI Key
NCCTVAJNFXYWTM-UHFFFAOYSA-N
InChI
InChI=1S/C10H12O2/c1-10(2,3)8-6-7(11)4-5-9(8)12/h4-6H,1-3H3
Names and Synonyms
- Tert-Butyl-1,4-Benzoquinone Systematic Name
- 2,5-Cyclohexadiene-1,4-dione, 2-(1,1-dimethylethyl)- Synonym
- p-Benzoquinone, 2-tert-butyl- Synonym
- p-Benzoquinone, tert-butyl- Synonym
- 2-(1,1-Dimethylethyl)-2,5-cyclohexadiene-1,4-dione Synonym
- tert-Butylquinone Synonym
- tert-Butyl-p-benzoquinone Synonym
- 2-tert-Butyl-1,4-benzoquinone Synonym
- tert-Butyl-1,4-benzoquinone Synonym
- 2-tert-Butyl-p-benzoquinone Synonym
- tert-Butylbenzoquinone Synonym
- NSC 124503 Synonym
- 2-(tert-Butyl)benzoquinone Synonym
- 2-tert-Butylcyclohexa-2,5-diene-1,4-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 164.20 g/mol | CAS Common Chemistry |
| 164.20399999999998 g/mol | RDKit | |
| 164.204 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 164.083729624 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 164.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H12O2.
