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5-Amino-2,4-Bis(1,1-Dimethylethyl)Phenol
CAS: 873055-58-4 | C14H23NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
873055-58-4
Molecular Formula:
C14H23NO
Molecular Mass:
221.34 g/mol
Names and Synonyms:
5-Amino-2,4-Bis(1,1-Dimethylethyl)Phenol
Phenol, 5-amino-2,4-bis(1,1-dimethylethyl)-
5-Amino-2,4-bis(1,1-dimethylethyl)phenol
5-Amino-2,4-di-tert-butylphenol
Identifiers:
SMILES:
CC(C)(C)c1cc(C(C)(C)C)c(O)cc1N
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
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 | 221.34 g/mol | CAS Common Chemistry |
| 221.34399999999997 g/mol | RDKit | |
| 221.177964356 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 |
| Molar Refractivity | 69.91920000000003 | RDKit |
