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Molecule
4-Tert-Butyl-2-Methylphenol
CAS: 98-27-1 · C11H16O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 98-27-1
- Molecular Formula
- C11H16O
- Molecular Mass
- 164.25 g/mol
Identifiers
CAS Registry Number
98-27-1
SMILES
Cc1cc(C(C)(C)C)ccc1O
InChI Key
SNKLPZOJLXDZCW-UHFFFAOYSA-N
InChI
InChI=1S/C11H16O/c1-8-7-9(11(2,3)4)5-6-10(8)12/h5-7,12H,1-4H3
Names and Synonyms
- 4-Tert-Butyl-2-Methylphenol Systematic Name
- Phenol, 4-(1,1-dimethylethyl)-2-methyl- Synonym
- o-Cresol, 4-tert-butyl- Synonym
- 4-(1,1-Dimethylethyl)-2-methylphenol Synonym
- 4-tert-Butyl-o-cresol Synonym
- p-tert-Butyl-o-cresol Synonym
- 2-Methyl-4-tert-butylphenol Synonym
- 4-tert-Butyl-2-methylphenol Synonym
- p-tert-Butyl-2-methylphenol Synonym
- NSC 8477 Synonym
- NSC 98355 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 164.25 g/mol | CAS Common Chemistry |
| 164.248 g/mol | RDKit | |
| Density | 0.94 g/cm³ | CAS Common Chemistry |
| 0.9404 g/cm3 @ 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 |
| 2.9981 | RDKit | |
| 2.93 | chempirical lib | |
| Molar Refractivity | 51.54380000000004 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 |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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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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Quick conversion
MW = 164.25 g/mol; density = 0.940 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H16O.
