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2,4-Di-Tert-Butylphenol
CAS: 96-76-4 | C14H22O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
96-76-4
Molecular Formula:
C14H22O
Molecular Mass:
206.33 g/mol
Names and Synonyms:
2,4-Di-Tert-Butylphenol
Phenol, 2,4-bis(1,1-dimethylethyl)-
Phenol, 2,4-di-tert-butyl-
2,4-Bis(1,1-dimethylethyl)phenol
2,4-Di-tert-butylphenol
2,4-Di-tert-butylhydroxybenzene
2,4-Bis(tert-butyl)phenol
NSC 174502
Agidol 10
Identifiers:
SMILES:
CC(C)(C)c1ccc(O)c(C(C)(C)C)c1
InChI:
InChI=1S/C14H22O/c1-13(2,3)10-7-8-12(15)11(9-10)14(4,5)6/h7-9,15H,1-6H3
Key Properties
Boiling Point
263.5 °C
CAS Common Chemistry
Melting Point
56.5 °C
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 | 206.33 g/mol | CAS Common Chemistry |
| 206.32899999999995 g/mol | RDKit | |
| 206.167065324 g/mol | RDKit | |
| Boiling Point | 263.5 °C | CAS Common Chemistry |
| Canonical SMILES | OC1=CC=C(C=C1C(C)(C)C)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H22O/c1-13(2,3)10-7-8-12(15)11(9-10)14(4,5)6/h7-9,15H,1-6H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ICKWICRCANNIBI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 56.5 °C | CAS Common Chemistry |
| Name | 2,4-Di-tert-butylphenol | CAS Common Chemistry |
| Heavy Atom Count | 15 | 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 | 3.987200000000003 | RDKit |
| Molar Refractivity | 65.50680000000006 | RDKit |
