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2,4-Dimethyl-6-Tert-Butylphenol
CAS: 1879-09-0 | C12H18O
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
1879-09-0
Molecular Formula:
C12H18O
Molecular Mass:
178.27 g/mol
Names and Synonyms:
2,4-Dimethyl-6-Tert-Butylphenol
Topanol A
Phenol, 2-(1,1-dimethylethyl)-4,6-dimethyl-
2,4-Xylenol, 6-tert-butyl-
2-(1,1-Dimethylethyl)-4,6-dimethylphenol
2,4-Dimethyl-6-tert-butylphenol
2-tert-Butyl-4,6-dimethylphenol
6-tert-Butyl-2,4-xylenol
6-tert-Butyl-2,4-dimethylphenol
6-(1,1-Dimethylethyl)-2,4-dimethylphenol
M 24
M 24 (antioxidant)
Antioxidant 30
2-Methyl-6-tert-butyl-p-cresol
NSC 8130
4,6-Dimethyl-2-tert-butylphenol
2-tert-Butyl-4,6-methylphenol
Lowinox 624
Antioxidant TBX
NA 30
NA 30 (polymerization inhibitor)
Identifiers:
SMILES:
Cc1cc(C)c(O)c(C(C)(C)C)c1
InChI:
InChI=1S/C12H18O/c1-8-6-9(2)11(13)10(7-8)12(3,4)5/h6-7,13H,1-5H3
Key Properties
Boiling Point
249 °C
CAS Common Chemistry
Melting Point
22.3 °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 | 178.27 g/mol | CAS Common Chemistry |
| 178.27499999999998 g/mol | RDKit | |
| 178.135765196 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2,4-Dimethyl-6-tert-butylphenol | CAS Common Chemistry |
| Boiling Point | 249 °C | CAS Common Chemistry |
| Canonical SMILES | OC=1C(=CC(=CC1C(C)(C)C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H18O/c1-8-6-9(2)11(13)10(7-8)12(3,4)5/h6-7,13H,1-5H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OPLCSTZDXXUYDU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 22.3 °C | CAS Common Chemistry |
| Name | 2,4-Dimethyl-6-tert-butylphenol | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 3.306540000000002 | RDKit |
| Molar Refractivity | 56.28080000000004 | RDKit |
