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3,5-Di-Tert-Butylphenol
CAS: 1138-52-9 | C14H22O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1138-52-9
Molecular Formula:
C14H22O
Molecular Mass:
206.33 g/mol
Names and Synonyms:
3,5-Di-Tert-Butylphenol
Phenol, 3,5-bis(1,1-dimethylethyl)-
Phenol, 3,5-di-tert-butyl-
3,5-Bis(1,1-dimethylethyl)phenol
3,5-Di-tert-butylphenol
3,5-Di-t-butylphenol
NSC 68209
3,5-Bis(tert-butyl)phenol
3,5-Ditert-butylphenol
Identifiers:
SMILES:
CC(C)(C)c1cc(O)cc(C(C)(C)C)c1
InChI:
InChI=1S/C14H22O/c1-13(2,3)10-7-11(14(4,5)6)9-12(15)8-10/h7-9,15H,1-6H3
Key Properties
Melting Point
93.5-94.0 °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 | |
| Canonical SMILES | OC=1C=C(C=C(C1)C(C)(C)C)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H22O/c1-13(2,3)10-7-11(14(4,5)6)9-12(15)8-10/h7-9,15H,1-6H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZDWSNKPLZUXBPE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 93.5-94.0 °C | CAS Common Chemistry |
| Name | 3,5-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 |
