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Molecule
2,4,6-Tri-Tert-Butylphenol
CAS: 732-26-3 · C18H30O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 732-26-3
- Molecular Formula
- C18H30O
- Molecular Mass
- 262.44 g/mol
Identifiers
CAS Registry Number
732-26-3
SMILES
CC(C)(C)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChI Key
PFEFOYRSMXVNEL-UHFFFAOYSA-N
InChI
InChI=1S/C18H30O/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11,19H,1-9H3
Names and Synonyms
- 2,4,6-Tri-Tert-Butylphenol Synonym
- Phenol, 2,4,6-tris(1,1-dimethylethyl)- Synonym
- Phenol, 2,4,6-tri-tert-butyl- Synonym
- 2,4,6-Tris(1,1-dimethylethyl)phenol Synonym
- 2,4,6-Tri-tert-butylphenol Synonym
- P 23 Synonym
- Alkofen B Synonym
- 2,4,6-Tri-tert-butyl-1-hydroxybenzene Synonym
- TM 02 Synonym
- 2,4,6-Tris(tert-butyl)phenol Synonym
- Voidox Synonym
- Tri-tert-butylphenol Synonym
- P 23 (phenol) Synonym
- NSC 14459 Synonym
- 2,4,6-Tri-t-butylphenol Synonym
- Antioxidant 333 Synonym
- Antioxidant Q 46 Synonym
- 2,4,6-Tritert-butylphenol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 262.44 g/mol | CAS Common Chemistry |
| 262.43699999999995 g/mol | RDKit | |
| 262.437 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2,4,6-Tri-tert-butylphenol | CAS Common Chemistry |
| Boiling Point | 278 °C | CAS Common Chemistry |
| Canonical SMILES | OC=1C(=CC(=CC1C(C)(C)C)C(C)(C)C)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C18H30O/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11,19H,1-9H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PFEFOYRSMXVNEL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 131 °C | CAS Common Chemistry |
| Name | 2,4,6-Tri-tert-butylphenol | CAS Common Chemistry |
| Heavy Atom Count | 19 | 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 | 5.284700000000006 | RDKit |
| 5.2847 | RDKit | |
| 5.66 | chempirical lib | |
| Molar Refractivity | 84.20680000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 262.22966558 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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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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.
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MW = 262.44 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C18H30O.
