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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
Names and Synonyms:
3,5-Di-Tert-Butyl-4-Hydroxybenzoic Acid
Benzoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-
Benzoic acid, 3,5-di-tert-butyl-4-hydroxy-
3,5-Bis(1,1-dimethylethyl)-4-hydroxybenzoic acid
3,5-Di-tert-butyl-4-hydroxybenzoic acid
2,6-Di-tert-butyl-4-carboxyphenol
F 2 (antioxidant)
F 2
4-Hydroxy-3,5-di-tert-butylbenzoic acid
4-Carboxy-2,6-di-tert-butylphenol
3,5-Ditert-butyl-4-hydroxybenzoic acid
Identifiers:
SMILES:
CC(C)(C)c1cc(C(=O)O)cc(C(C)(C)C)c1O
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)
Key Properties
Melting Point
218-219 °C @ Solvent: Benzene
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 250.34 g/mol | CAS Common Chemistry |
| 250.33799999999997 g/mol | RDKit | |
| 250.156894564 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 |
| Molar Refractivity | 72.46610000000004 | RDKit |
