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2,6-Di-Tert-Butylphenol
CAS: 128-39-2 | C14H22O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
128-39-2
Molecular Formula:
C14H22O
Molecular Mass:
206.33 g/mol
Names and Synonyms:
2,6-Di-Tert-Butylphenol
2,6-Di-(1,1-Dimethylethyl)phenol
Aladdin 1138077
KY 02
Phenol, 2,6-bis(1,1-dimethylethyl)-
Phenol, 2,6-di-tert-butyl-
2,6-Bis(1,1-dimethylethyl)phenol
2,6-Bis(tert-butyl)phenol
2,6-Di-tert-butylphenol
2,6-Di-tert-butylhydroxybenzene
2,6-Di-t-butylphenol
Ethyl 701
Isonox 103
Ethyl AN 701
AN 701
Hitec 4701
NSC 49175
T 502 (antioxidant)
T 502
Na Lube AO 242
Ethanox 4733
Agidol 0
Ethanox 4701
2,6-tert-Butylphenol
2,6-Di-tert-butyl-4-phenol
Antioxidant T 502
Kerobit TP 26
Identifiers:
SMILES:
CC(C)(C)c1cccc(C(C)(C)C)c1O
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
Key Properties
Boiling Point
253 °C
CAS Common Chemistry
Melting Point
37 °C
CAS Common Chemistry
Density
0.91 g/cm³
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 | |
| Density | 0.91 g/cm³ | CAS Common Chemistry |
| 0.914 g/cm3 @ Temp: 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 |
| Molar Refractivity | 65.50680000000004 | RDKit |
