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2-Tert-Butyl-6-Methylphenol
CAS: 2219-82-1 | C11H16O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2219-82-1
Molecular Formula:
C11H16O
Molecular Mass:
164.25 g/mol
Names and Synonyms:
2-Tert-Butyl-6-Methylphenol
Phenol, 2-(1,1-dimethylethyl)-6-methyl-
o-Cresol, 6-tert-butyl-
2-(1,1-Dimethylethyl)-6-methylphenol
2-tert-Butyl-6-methylphenol
2-Methyl-6-tert-butylphenol
6-tert-Butyl-o-cresol
6-tert-Butyl-2-methylphenol
4-Hydroxy-3-methyl-5-tert-butylbenzol
NSC 78461
Identifiers:
SMILES:
Cc1cccc(C(C)(C)C)c1O
InChI:
InChI=1S/C11H16O/c1-8-6-5-7-9(10(8)12)11(2,3)4/h5-7,12H,1-4H3
Key Properties
Boiling Point
230 °C
CAS Common Chemistry
Melting Point
31 °C
CAS Common Chemistry
Density
1.00 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 | 1.00 g/cm³ | CAS Common Chemistry |
| 0.9957 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 230 °C | CAS Common Chemistry |
| Canonical SMILES | OC=1C(=CC=CC1C(C)(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H16O/c1-8-6-5-7-9(10(8)12)11(2,3)4/h5-7,12H,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BKZXZGWHTRCFPX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 31 °C | CAS Common Chemistry |
| Name | 2-tert-Butyl-6-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 | 2.9981200000000023 | RDKit |
| Molar Refractivity | 51.54380000000003 | RDKit |
