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2,4,6-Tri-Tert-Butylphenol
CAS: 732-26-3 | C18H30O
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
732-26-3
Molecular Formula:
C18H30O
Molecular Mass:
262.44 g/mol
Names and Synonyms:
2,4,6-Tri-Tert-Butylphenol
Phenol, 2,4,6-tris(1,1-dimethylethyl)-
Phenol, 2,4,6-tri-tert-butyl-
2,4,6-Tris(1,1-dimethylethyl)phenol
2,4,6-Tri-tert-butylphenol
P 23
Alkofen B
2,4,6-Tri-tert-butyl-1-hydroxybenzene
TM 02
2,4,6-Tris(tert-butyl)phenol
Voidox
Tri-tert-butylphenol
P 23 (phenol)
NSC 14459
2,4,6-Tri-t-butylphenol
Antioxidant 333
Antioxidant Q 46
2,4,6-Tritert-butylphenol
Identifiers:
SMILES:
CC(C)(C)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChI:
InChI=1S/C18H30O/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11,19H,1-9H3
Key Properties
Boiling Point
278 °C
CAS Common Chemistry
Melting Point
131 °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 | 262.44 g/mol | CAS Common Chemistry |
| 262.43699999999995 g/mol | RDKit | |
| 262.22966558 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2,4,6-Tri-tert-butylphenol | CAS Common Chemistry |
| Boiling Point | 278 °C | CAS Common Chemistry |
| Canonical SMILES | OC=1C(=CC(=CC1C(C)(C)C)C(C)(C)C)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C18H30O/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11,19H,1-9H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PFEFOYRSMXVNEL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 131 °C | CAS Common Chemistry |
| Name | 2,4,6-Tri-tert-butylphenol | CAS Common Chemistry |
| Heavy Atom Count | 19 | 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 | 5.284700000000006 | RDKit |
| Molar Refractivity | 84.20680000000006 | RDKit |
