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Molecule
2,6-Di-Tert-Butylphenol
CAS: 128-39-2 · C14H22O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 128-39-2
- Molecular Formula
- C14H22O
- Molecular Mass
- 206.33 g/mol
Identifiers
CAS Registry Number
128-39-2
SMILES
CC(C)(C)c1cccc(C(C)(C)C)c1O
InChI Key
DKCPKDPYUFEZCP-UHFFFAOYSA-N
InChI
InChI=1S/C14H22O/c1-13(2,3)10-8-7-9-11(12(10)15)14(4,5)6/h7-9,15H,1-6H3
Names and Synonyms
- 2,6-Di-Tert-Butylphenol Synonym
- 2,6-Di-(1,1-Dimethylethyl)phenol Synonym
- Aladdin 1138077 Synonym
- KY 02 Synonym
- Phenol, 2,6-bis(1,1-dimethylethyl)- Synonym
- Phenol, 2,6-di-tert-butyl- Synonym
- 2,6-Bis(1,1-dimethylethyl)phenol Synonym
- 2,6-Bis(tert-butyl)phenol Synonym
- 2,6-Di-tert-butylphenol Synonym
- 2,6-Di-tert-butylhydroxybenzene Synonym
- 2,6-Di-t-butylphenol Synonym
- Ethyl 701 Synonym
- Isonox 103 Synonym
- Ethyl AN 701 Synonym
- AN 701 Synonym
- Hitec 4701 Synonym
- NSC 49175 Synonym
- T 502 (antioxidant) Synonym
- T 502 Synonym
- Na Lube AO 242 Synonym
- Ethanox 4733 Synonym
- Agidol 0 Synonym
- Ethanox 4701 Synonym
- 2,6-tert-Butylphenol Synonym
- 2,6-Di-tert-butyl-4-phenol Synonym
- Antioxidant T 502 Synonym
- Kerobit TP 26 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 | |
| Density | 0.91 g/cm³ | CAS Common Chemistry |
| 0.914 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2,6-Di-tert-butylphenol | CAS Common Chemistry |
| Boiling Point | 253 °C | CAS Common Chemistry |
| Canonical SMILES | OC=1C(=CC=CC1C(C)(C)C)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H22O/c1-13(2,3)10-8-7-9-11(12(10)15)14(4,5)6/h7-9,15H,1-6H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DKCPKDPYUFEZCP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 37 °C | CAS Common Chemistry |
| Name | 2,6-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 | 3.9872000000000036 | RDKit |
| 3.9872 | RDKit | |
| 4.1 | chempirical lib | |
| Molar Refractivity | 65.50680000000004 cm³/mol | RDKit |
| Formal Charge | 0 | RDKit |
| Ring Count | 1 | 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
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 206.33 g/mol; density = 0.910 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H22O.
