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Molecule
3,5-Di-Tert-Butyl-4-Hydroxybenzoic Acid
CAS: 1421-49-4 · C15H22O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1421-49-4
- Molecular Formula
- C15H22O3
- Molecular Mass
- 250.34 g/mol
Identifiers
CAS Registry Number
1421-49-4
SMILES
CC(C)(C)c1cc(C(=O)O)cc(C(C)(C)C)c1O
InChI Key
YEXOWHQZWLCHHD-UHFFFAOYSA-N
InChI
InChI=1S/C15H22O3/c1-14(2,3)10-7-9(13(17)18)8-11(12(10)16)15(4,5)6/h7-8,16H,1-6H3,(H,17,18)
Names and Synonyms
- 3,5-Di-Tert-Butyl-4-Hydroxybenzoic Acid Systematic Name
- Benzoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy- Synonym
- Benzoic acid, 3,5-di-tert-butyl-4-hydroxy- Synonym
- 3,5-Bis(1,1-dimethylethyl)-4-hydroxybenzoic acid Synonym
- 3,5-Di-tert-butyl-4-hydroxybenzoic acid Synonym
- 2,6-Di-tert-butyl-4-carboxyphenol Synonym
- F 2 (antioxidant) Synonym
- F 2 Synonym
- 4-Hydroxy-3,5-di-tert-butylbenzoic acid Synonym
- 4-Carboxy-2,6-di-tert-butylphenol Synonym
- 3,5-Ditert-butyl-4-hydroxybenzoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 250.34 g/mol | CAS Common Chemistry |
| 250.33799999999997 g/mol | RDKit | |
| 250.338 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C=C(C(O)=C(C1)C(C)(C)C)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H22O3/c1-14(2,3)10-7-9(13(17)18)8-11(12(10)16)15(4,5)6/h7-8,16H,1-6H3,(H,17,18) | CAS Common Chemistry |
| InChI Key | InChIKey=YEXOWHQZWLCHHD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 218-219 °C @ Solvent: Benzene | CAS Common Chemistry |
| Name | 3,5-Di-tert-butyl-4-hydroxybenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 57.53 Ų | RDKit |
| LogP | 3.6854000000000027 | RDKit |
| 3.6854 | RDKit | |
| 3.61 | chempirical lib | |
| Molar Refractivity | 72.46610000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5333 | RDKit |
| 0.53 | chempirical lib | |
| Exact Mass | 250.156894564 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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 = 250.34 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H22O3.
