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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
Names and Synonyms:
4-Tert-Butyltoluene
Benzene, 1-(1,1-dimethylethyl)-4-methyl-
Toluene, p-tert-butyl-
1-(1,1-Dimethylethyl)-4-methylbenzene
p-tert-Butyltoluene
1-tert-Butyl-4-methylbenzene
4-Methyl-tert-butylbenzene
1-Methyl-4-tert-butylbenzene
4-tert-Butyltoluene
4-tert-Butyl-1-methylbenzene
p-Methyl-tert-butylbenzene
NSC 6589
1-Methyl-4-(1,1-dimethylethyl)benzene
Identifiers:
SMILES:
Cc1ccc(C(C)(C)C)cc1
InChI:
InChI=1S/C11H16/c1-9-5-7-10(8-6-9)11(2,3)4/h5-8H,1-4H3
Key Properties
Boiling Point
193 °C @ Press: 760 Torr
CAS Common Chemistry
Melting Point
-52 °C
CAS Common Chemistry
Density
0.86 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 | 148.25 g/mol | CAS Common Chemistry |
| 148.24900000000002 g/mol | RDKit | |
| 148.125200512 g/mol | RDKit | |
| Density | 0.86 g/cm³ | CAS Common Chemistry |
| 0.8612 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 193 °C @ Press: 760 Torr | 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 |
| Molar Refractivity | 49.87900000000003 | RDKit |
