Back to Search
Molecule
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
Identifiers
CAS Registry Number
1138-52-9
SMILES
CC(C)(C)c1cc(O)cc(C(C)(C)C)c1
InChI Key
ZDWSNKPLZUXBPE-UHFFFAOYSA-N
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
Names and Synonyms
- 3,5-Di-Tert-Butylphenol Systematic Name
- Phenol, 3,5-bis(1,1-dimethylethyl)- Synonym
- Phenol, 3,5-di-tert-butyl- Synonym
- 3,5-Bis(1,1-dimethylethyl)phenol Synonym
- 3,5-Di-tert-butylphenol Synonym
- 3,5-Di-t-butylphenol Synonym
- NSC 68209 Synonym
- 3,5-Bis(tert-butyl)phenol Synonym
- 3,5-Ditert-butylphenol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 206.33 g/mol | CAS Common Chemistry |
| 206.32899999999995 g/mol | RDKit | |
| 206.329 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 |
| 3.9872 | RDKit | |
| 4.1 | chempirical lib | |
| Molar Refractivity | 65.50680000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5714 | RDKit |
| 0.57 | chempirical lib | |
| Exact Mass | 206.167065324 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 206.33 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H22O.
