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Molecule
2,5-Di-Tert-Butyl-1,4-Benzoquinone
CAS: 2460-77-7 · C14H20O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2460-77-7
- Molecular Formula
- C14H20O2
- Molecular Mass
- 220.31 g/mol
Identifiers
CAS Registry Number
2460-77-7
SMILES
CC(C)(C)C1=CC(=O)C(C(C)(C)C)=CC1=O
InChI Key
ZZYASVWWDLJXIM-UHFFFAOYSA-N
InChI
InChI=1S/C14H20O2/c1-13(2,3)9-7-12(16)10(8-11(9)15)14(4,5)6/h7-8H,1-6H3
Names and Synonyms
- 2,5-Di-Tert-Butyl-1,4-Benzoquinone Synonym
- 2,5-Cyclohexadiene-1,4-dione, 2,5-bis(1,1-dimethylethyl)- Synonym
- p-Benzoquinone, 2,5-di-tert-butyl- Synonym
- 2,5-Bis(1,1-dimethylethyl)-2,5-cyclohexadiene-1,4-dione Synonym
- 2,5-Di-tert-butyl-p-benzoquinone Synonym
- 2,5-Di-tert-butyl-1,4-benzoquinone Synonym
- 2,5-Di-tert-butylbenzoquinone Synonym
- 2,5-Di-tert-butyl-2,5-cyclohexadiene-1,4-dione Synonym
- NSC 43579 Synonym
- NSC 7489 Synonym
- 2,5-Ditert-butylcyclohexa-2,5-diene-1,4-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 | |
| Canonical SMILES | O=C1C=C(C(=O)C=C1C(C)(C)C)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H20O2/c1-13(2,3)9-7-12(16)10(8-11(9)15)14(4,5)6/h7-8H,1-6H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZZYASVWWDLJXIM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 152.5 °C | CAS Common Chemistry |
| Name | 2,5-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 |
| 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...
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200 ppm
180
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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.
External Resources
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MW = 220.31 g/mol. Edit any field — others recompute live.
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