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4-Tert-Butyl-2-Methylphenol
CAS: 98-27-1 | C11H16O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
98-27-1
Molecular Formula:
C11H16O
Molecular Mass:
164.25 g/mol
Names and Synonyms:
4-Tert-Butyl-2-Methylphenol
Phenol, 4-(1,1-dimethylethyl)-2-methyl-
o-Cresol, 4-tert-butyl-
4-(1,1-Dimethylethyl)-2-methylphenol
4-tert-Butyl-o-cresol
p-tert-Butyl-o-cresol
2-Methyl-4-tert-butylphenol
4-tert-Butyl-2-methylphenol
p-tert-Butyl-2-methylphenol
NSC 8477
NSC 98355
Identifiers:
SMILES:
Cc1cc(C(C)(C)C)ccc1O
InChI:
InChI=1S/C11H16O/c1-8-7-9(11(2,3)4)5-6-10(8)12/h5-7,12H,1-4H3
Key Properties
Boiling Point
237 °C
CAS Common Chemistry
Melting Point
27.5 °C
CAS Common Chemistry
Density
0.94 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 | 0.94 g/cm³ | CAS Common Chemistry |
| 0.9404 g/cm3 @ Temp: 20 °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/c1-8-7-9(11(2,3)4)5-6-10(8)12/h5-7,12H,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SNKLPZOJLXDZCW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 27.5 °C | CAS Common Chemistry |
| Name | 4-tert-Butyl-2-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 | 51.54380000000004 | RDKit |
