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3-Methyl-6-Tert-Butylphenol
CAS: 88-60-8 | C11H16O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
88-60-8
Molecular Formula:
C11H16O
Molecular Mass:
164.25 g/mol
Names and Synonyms:
3-Methyl-6-Tert-Butylphenol
Phenol, 2-(1,1-dimethylethyl)-5-methyl-
m-Cresol, 6-tert-butyl-
2-(1,1-Dimethylethyl)-5-methylphenol
2-tert-Butyl-5-methylphenol
6-tert-Butyl-m-cresol
3-Methyl-6-tert-butylphenol
6-tert-Butyl-3-methylphenol
5-Methyl-2-tert-butylphenol
NSC 48467
6-tert-Butyl-3-cresol
Identifiers:
SMILES:
Cc1ccc(C(C)(C)C)c(O)c1
InChI:
InChI=1S/C11H16O/c1-8-5-6-9(10(12)7-8)11(2,3)4/h5-7,12H,1-4H3
Key Properties
Boiling Point
224 °C @ Press: 760 Torr
CAS Common Chemistry
Melting Point
46 °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 |
| 164.24800000000002 g/mol | RDKit | |
| 164.120115132 g/mol | RDKit | |
| Density | 0.92 g/cm³ | CAS Common Chemistry |
| 0.922 g/cm3 @ Temp: 80 °C | CAS Common Chemistry | |
| Boiling Point | 224 °C @ Press: 760 Torr | CAS Common Chemistry |
| Canonical SMILES | OC1=CC(=CC=C1C(C)(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H16O/c1-8-5-6-9(10(12)7-8)11(2,3)4/h5-7,12H,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XOUQAVYLRNOXDO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 46 °C | CAS Common Chemistry |
| Name | 3-Methyl-6-tert-butylphenol | 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 |
