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2,6-Di-Tert-Butyl-4-Methoxyphenol
CAS: 489-01-0 | C15H24O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
489-01-0
Molecular Formula:
C15H24O2
Molecular Mass:
236.35 g/mol
Names and Synonyms:
2,6-Di-Tert-Butyl-4-Methoxyphenol
Phenol, 2,6-bis(1,1-dimethylethyl)-4-methoxy-
4-Methoxy-2,6-di-tert-butylphenol
Topanol 354
4-Hydroxy-3,5-di-tert-butylanisole
NSC 14451
2,6-Bis(tert-butyl)-4-methoxyphenol
Phenol, 2,6-di-tert-butyl-4-methoxy-
2,6-Bis(1,1-dimethylethyl)-4-methoxyphenol
3,5-Di-tert-butyl-4-hydroxyanisole
2,6-Di-tert-butyl-4-methoxyphenol
Identifiers:
SMILES:
COc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChI:
InChI=1S/C15H24O2/c1-14(2,3)11-8-10(17-7)9-12(13(11)16)15(4,5)6/h8-9,16H,1-7H3
Key Properties
Melting Point
105-106 °C @ Solvent: Ligroine
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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8
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4
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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 | 236.35 g/mol | CAS Common Chemistry |
| 236.355 g/mol | RDKit | |
| 236.177630008 g/mol | RDKit | |
| Canonical SMILES | OC=1C(=CC(OC)=CC1C(C)(C)C)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H24O2/c1-14(2,3)11-8-10(17-7)9-12(13(11)16)15(4,5)6/h8-9,16H,1-7H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SLUKQUGVTITNSY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 105-106 °C @ Solvent: Ligroine | CAS Common Chemistry |
| Name | 2,6-Di-tert-butyl-4-methoxyphenol | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 29.46 Ų | RDKit |
| LogP | 3.9958000000000036 | RDKit |
| Molar Refractivity | 72.05880000000005 | RDKit |
