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Molecule
4-Tert-Butyltoluene
CAS: 98-51-1 · C11H16
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 98-51-1
- Molecular Formula
- C11H16
- Molecular Mass
- 148.25 g/mol
Identifiers
CAS Registry Number
98-51-1
SMILES
Cc1ccc(C(C)(C)C)cc1
InChI Key
QCWXDVFBZVHKLV-UHFFFAOYSA-N
InChI
InChI=1S/C11H16/c1-9-5-7-10(8-6-9)11(2,3)4/h5-8H,1-4H3
Names and Synonyms
- 4-Tert-Butyltoluene Synonym
- Benzene, 1-(1,1-dimethylethyl)-4-methyl- Synonym
- Toluene, p-tert-butyl- Synonym
- 1-(1,1-Dimethylethyl)-4-methylbenzene Synonym
- p-tert-Butyltoluene Synonym
- 1-tert-Butyl-4-methylbenzene Synonym
- 4-Methyl-tert-butylbenzene Synonym
- 1-Methyl-4-tert-butylbenzene Synonym
- 4-tert-Butyltoluene Synonym
- 4-tert-Butyl-1-methylbenzene Synonym
- p-Methyl-tert-butylbenzene Synonym
- NSC 6589 Synonym
- 1-Methyl-4-(1,1-dimethylethyl)benzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 148.25 g/mol | CAS Common Chemistry |
| 148.24900000000002 g/mol | RDKit | |
| 148.249 g/mol | RDKit | |
| Density | 0.86 g/cm³ | CAS Common Chemistry |
| 0.8612 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | C=1C=C(C=CC1C)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H16/c1-9-5-7-10(8-6-9)11(2,3)4/h5-8H,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QCWXDVFBZVHKLV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -52 °C | CAS Common Chemistry |
| Name | 4-tert-Butyltoluene | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.2925200000000014 | RDKit |
| 3.2925 | RDKit | |
| 3.22 | chempirical lib | |
| Molar Refractivity | 49.87900000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4545 | RDKit |
| 0.45 | chempirical lib | |
| Exact Mass | 148.125200512 g/mol | RDKit |
| Boiling Point | 193 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| 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 = 148.25 g/mol; density = 0.860 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H16.
