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Molecule
3,5-Di-Tert-Butyl-1,2-Benzoquinone
CAS: 3383-21-9 · C14H20O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3383-21-9
- Molecular Formula
- C14H20O2
- Molecular Mass
- 220.31 g/mol
Identifiers
CAS Registry Number
3383-21-9
SMILES
CC(C)(C)C1=CC(=O)C(=O)C(C(C)(C)C)=C1
InChI Key
NOUZOVBGCDDMSX-UHFFFAOYSA-N
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
Names and Synonyms
- 3,5-Di-Tert-Butyl-1,2-Benzoquinone Synonym
- 3,5-Cyclohexadiene-1,2-dione, 3,5-bis(1,1-dimethylethyl)- Synonym
- o-Benzoquinone, 3,5-di-tert-butyl- Synonym
- 3,5-Bis(1,1-dimethylethyl)-3,5-cyclohexadiene-1,2-dione Synonym
- 4,6-Di-tert-butyl-1,2-benzoquinone Synonym
- 3,5-Di-tert-butyl-o-quinone Synonym
- 4,6-Di-tert-butyl-o-benzoquinone Synonym
- 3,5-Di-tert-butyl-1,2-benzoquinone Synonym
- 3,5-Di-tert-butyl-o-benzoquinone Synonym
- NSC 149061 Synonym
- DTBQ Synonym
- 3,5-Di-t-butyl-o-quinone Synonym
- 3,5-Di-tert-butylcyclohexa-3,5-diene-1,2-dione Synonym
- 3,5-Di-tert-butylquinone Synonym
- 3,5-Ditert-butylcyclohexa-3,5-diene-1,2-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 220.31 g/mol | CAS Common Chemistry |
| 220.31199999999995 g/mol | RDKit | |
| 220.312 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 |
| 3.0832 | RDKit | |
| Molar Refractivity | 65.09000000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5714 | RDKit |
| 0.57 | chempirical lib | |
| Exact Mass | 220.14632988 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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100
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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.
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MW = 220.31 g/mol; density = 0.870 g/mL. Edit any field — others recompute live.
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