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Molecule
5-Amino-2,4-Bis(1,1-Dimethylethyl)Phenol
CAS: 873055-58-4 · C14H23NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 873055-58-4
- Molecular Formula
- C14H23NO
- Molecular Mass
- 221.34 g/mol
Identifiers
CAS Registry Number
873055-58-4
SMILES
CC(C)(C)c1cc(C(C)(C)C)c(O)cc1N
InChI Key
BKSDHPHOWDUJNB-UHFFFAOYSA-N
InChI
InChI=1S/C14H23NO/c1-13(2,3)9-7-10(14(4,5)6)12(16)8-11(9)15/h7-8,16H,15H2,1-6H3
Names and Synonyms
- 5-Amino-2,4-Bis(1,1-Dimethylethyl)Phenol Systematic Name
- Phenol, 5-amino-2,4-bis(1,1-dimethylethyl)- Synonym
- 5-Amino-2,4-bis(1,1-dimethylethyl)phenol Synonym
- 5-Amino-2,4-di-tert-butylphenol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 221.34 g/mol | CAS Common Chemistry |
| 221.34399999999997 g/mol | RDKit | |
| 221.344 g/mol | RDKit | |
| Canonical SMILES | OC=1C=C(N)C(=CC1C(C)(C)C)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H23NO/c1-13(2,3)9-7-10(14(4,5)6)12(16)8-11(9)15/h7-8,16H,15H2,1-6H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BKSDHPHOWDUJNB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Amino-2,4-bis(1,1-dimethylethyl)phenol | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.25 Ų | RDKit |
| LogP | 3.5694000000000017 | RDKit |
| 3.5694 | RDKit | |
| 3.74 | chempirical lib | |
| Molar Refractivity | 69.91920000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5714 | RDKit |
| 0.57 | chempirical lib | |
| Exact Mass | 221.177964356 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
External Resources
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MW = 221.34 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H23NO.
