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Molecule
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
Identifiers
CAS Registry Number
88-60-8
SMILES
Cc1ccc(C(C)(C)C)c(O)c1
InChI Key
XOUQAVYLRNOXDO-UHFFFAOYSA-N
InChI
InChI=1S/C11H16O/c1-8-5-6-9(10(12)7-8)11(2,3)4/h5-7,12H,1-4H3
Names and Synonyms
- 3-Methyl-6-Tert-Butylphenol Systematic Name
- Phenol, 2-(1,1-dimethylethyl)-5-methyl- Synonym
- m-Cresol, 6-tert-butyl- Synonym
- 2-(1,1-Dimethylethyl)-5-methylphenol Synonym
- 2-tert-Butyl-5-methylphenol Synonym
- 6-tert-Butyl-m-cresol Synonym
- 3-Methyl-6-tert-butylphenol Synonym
- 6-tert-Butyl-3-methylphenol Synonym
- 5-Methyl-2-tert-butylphenol Synonym
- NSC 48467 Synonym
- 6-tert-Butyl-3-cresol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 164.25 g/mol | CAS Common Chemistry |
| 164.24800000000002 g/mol | RDKit | |
| 164.248 g/mol | RDKit | |
| Density | 0.92 g/cm³ | CAS Common Chemistry |
| 0.922 g/cm3 @ 80 °C | 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 |
| 2.9981 | RDKit | |
| 2.93 | chempirical lib | |
| Molar Refractivity | 51.54380000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4545 | RDKit |
| 0.45 | chempirical lib | |
| Exact Mass | 164.120115132 g/mol | RDKit |
| Boiling Point | 224 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 164.25 g/mol; density = 0.920 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H16O.
