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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 Weight:
148.24900000000002 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
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 |
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200 ppm
180
160
140
120
100
80
60
40
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.
All Properties
Comprehensive physical and chemical properties
Physical Properties
Property | Value | Source |
---|---|---|
molecular_mass | 148.25 g/mol | Legacy Database |
density | 0.86 g/cm³ | Legacy Database |
cas-boiling-point | 193 °C @ Press: 760 Torr None | Legacy Database |
cas-canonical-smile | C=1C=C(C=CC1C)C(C)(C)C None | Legacy Database |
cas-density | 0.8612 g/cm3 @ Temp: 20 °C None | Legacy Database |
cas-inchi | InChI=1S/C11H16/c1-9-5-7-10(8-6-9)11(2,3)4/h5-8H,1-4H3 None | Legacy Database |
cas-inchi-key | InChIKey=QCWXDVFBZVHKLV-UHFFFAOYSA-N None | Legacy Database |
cas-melting-point | -52 °C None | Legacy Database |
cas-name | 4-tert-Butyltoluene None | Legacy Database |
LogP | 3.2925200000000014 | RDKit |
Molecular
Property | Value | Source |
---|---|---|
Molecular Weight | 148.24900000000002 g/mol | RDKit |
Exact
Property | Value | Source |
---|---|---|
Exact Molecular Weight | 148.125200512 g/mol | RDKit |
Heavy
Property | Value | Source |
---|---|---|
Heavy Atom Count | 11 count | RDKit |
Hydrogen
Property | Value | Source |
---|---|---|
Hydrogen Bond Acceptors | 0 count | RDKit |
Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
Property | Value | Source |
---|---|---|
Rotatable Bonds | 0 count | RDKit |
Aromatic
Property | Value | Source |
---|---|---|
Aromatic Ring Count | 1 count | RDKit |
Topological
Property | Value | Source |
---|---|---|
Topological Polar Surface Area | 0.0 Ų | RDKit |
Molar
Property | Value | Source |
---|---|---|
Molar Refractivity | 49.87900000000003 | RDKit |