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Molecule
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
Identifiers
CAS Registry Number
1879-09-0
SMILES
Cc1cc(C)c(O)c(C(C)(C)C)c1
InChI Key
OPLCSTZDXXUYDU-UHFFFAOYSA-N
InChI
InChI=1S/C12H18O/c1-8-6-9(2)11(13)10(7-8)12(3,4)5/h6-7,13H,1-5H3
Names and Synonyms
- 2,4-Dimethyl-6-Tert-Butylphenol Systematic Name
- Topanol A Synonym
- Phenol, 2-(1,1-dimethylethyl)-4,6-dimethyl- Synonym
- 2,4-Xylenol, 6-tert-butyl- Synonym
- 2-(1,1-Dimethylethyl)-4,6-dimethylphenol Synonym
- 2,4-Dimethyl-6-tert-butylphenol Synonym
- 2-tert-Butyl-4,6-dimethylphenol Synonym
- 6-tert-Butyl-2,4-xylenol Synonym
- 6-tert-Butyl-2,4-dimethylphenol Synonym
- 6-(1,1-Dimethylethyl)-2,4-dimethylphenol Synonym
- M 24 Synonym
- M 24 (antioxidant) Synonym
- Antioxidant 30 Synonym
- 2-Methyl-6-tert-butyl-p-cresol Synonym
- NSC 8130 Synonym
- 4,6-Dimethyl-2-tert-butylphenol Synonym
- 2-tert-Butyl-4,6-methylphenol Synonym
- Lowinox 624 Synonym
- Antioxidant TBX Synonym
- NA 30 Synonym
- NA 30 (polymerization inhibitor) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 178.27 g/mol | CAS Common Chemistry |
| 178.27499999999998 g/mol | RDKit | |
| 178.275 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 |
| 3.3065 | RDKit | |
| 3.32 | chempirical lib | |
| Molar Refractivity | 56.28080000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 178.135765196 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 178.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H18O.
