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Molecule
2,4-Di-Tert-Butylphenol
CAS: 96-76-4 · C14H22O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 96-76-4
- Molecular Formula
- C14H22O
- Molecular Mass
- 206.33 g/mol
Identifiers
CAS Registry Number
96-76-4
SMILES
CC(C)(C)c1ccc(O)c(C(C)(C)C)c1
InChI Key
ICKWICRCANNIBI-UHFFFAOYSA-N
InChI
InChI=1S/C14H22O/c1-13(2,3)10-7-8-12(15)11(9-10)14(4,5)6/h7-9,15H,1-6H3
Names and Synonyms
- 2,4-Di-Tert-Butylphenol Systematic Name
- Phenol, 2,4-bis(1,1-dimethylethyl)- Synonym
- Phenol, 2,4-di-tert-butyl- Synonym
- 2,4-Bis(1,1-dimethylethyl)phenol Synonym
- 2,4-Di-tert-butylphenol Synonym
- 2,4-Di-tert-butylhydroxybenzene Synonym
- 2,4-Bis(tert-butyl)phenol Synonym
- NSC 174502 Synonym
- Agidol 10 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 206.33 g/mol | CAS Common Chemistry |
| 206.32899999999995 g/mol | RDKit | |
| 206.329 g/mol | RDKit | |
| Boiling Point | 263.5 °C | CAS Common Chemistry |
| Canonical SMILES | OC1=CC=C(C=C1C(C)(C)C)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H22O/c1-13(2,3)10-7-8-12(15)11(9-10)14(4,5)6/h7-9,15H,1-6H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ICKWICRCANNIBI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 56.5 °C | CAS Common Chemistry |
| Name | 2,4-Di-tert-butylphenol | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 3.987200000000003 | RDKit |
| 3.9872 | RDKit | |
| 4.1 | chempirical lib | |
| Molar Refractivity | 65.50680000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5714 | RDKit |
| 0.57 | chempirical lib | |
| Exact Mass | 206.167065324 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
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 = 206.33 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H22O.
