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2-Tert-Butyl-4-Methylphenol
CAS: 2409-55-4 | C11H16O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2409-55-4
Molecular Formula:
C11H16O
Molecular Mass:
164.25 g/mol
Names and Synonyms:
2-Tert-Butyl-4-Methylphenol
Phenol, 2-(1,1-dimethylethyl)-4-methyl-
p-Cresol, 2-tert-butyl-
2-(1,1-Dimethylethyl)-4-methylphenol
4-Methyl-2-tert-butylphenol
2-tert-Butyl-4-methylphenol
2-tert-Butyl-p-cresol
o-tert-Butyl-p-cresol
4-Methyl-2-(1,1-dimethylethyl)phenol
4-Methyl-6-tert-butylphenol
2-tert-Butyl-4-cresol
NSC 60301
Identifiers:
SMILES:
Cc1ccc(O)c(C(C)(C)C)c1
InChI:
InChI=1S/C11H16O/c1-8-5-6-10(12)9(7-8)11(2,3)4/h5-7,12H,1-4H3
Key Properties
Boiling Point
237 °C
CAS Common Chemistry
Melting Point
55 °C
CAS Common Chemistry
Density
0.92 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 | 164.25 g/mol | CAS Common Chemistry |
| 164.248 g/mol | RDKit | |
| 164.120115132 g/mol | RDKit | |
| Density | 0.92 g/cm³ | CAS Common Chemistry |
| 0.9247 g/cm3 @ Temp: 75 °C | CAS Common Chemistry | |
| Boiling Point | 237 °C | CAS Common Chemistry |
| Canonical SMILES | OC1=CC=C(C=C1C(C)(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H16O/c1-8-5-6-10(12)9(7-8)11(2,3)4/h5-7,12H,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IKEHOXWJQXIQAG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 55 °C | CAS Common Chemistry |
| Name | 2-tert-Butyl-4-methylphenol | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 2.998120000000001 | RDKit |
| Molar Refractivity | 51.54380000000003 | RDKit |
