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4-(1,1-Dimethylethyl)-1,2-Dimethylbenzene
CAS: 7397-06-0 | C12H18
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7397-06-0
Molecular Formula:
C12H18
Molecular Mass:
162.28 g/mol
Names and Synonyms:
4-(1,1-Dimethylethyl)-1,2-Dimethylbenzene
Benzene, 4-(1,1-dimethylethyl)-1,2-dimethyl-
o-Xylene, 4-tert-butyl-
4-(1,1-Dimethylethyl)-1,2-dimethylbenzene
4-tert-Butyl-1,2-dimethylbenzene
4-tert-Butyl-o-xylene
3,4-Dimethyl-1-tert-butylbenzene
1-tert-Butyl-3,4-dimethylbenzene
1,2-Dimethyl-4-tert-butylbenzene
1,2-Dimethyl-4-(1,1-dimethylethyl)benzene
Identifiers:
SMILES:
Cc1ccc(C(C)(C)C)cc1C
InChI:
InChI=1S/C12H18/c1-9-6-7-11(8-10(9)2)12(3,4)5/h6-8H,1-5H3
Key Properties
Boiling Point
83-85 °C @ Press: 3 Torr
CAS Common Chemistry
Melting Point
-25.6 °C
CAS Common Chemistry
Density
0.87 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 | 162.28 g/mol | CAS Common Chemistry |
| 162.276 g/mol | RDKit | |
| 162.140850576 g/mol | RDKit | |
| Density | 0.87 g/cm³ | CAS Common Chemistry |
| 0.8733 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 83-85 °C @ Press: 3 Torr | CAS Common Chemistry |
| Canonical SMILES | C=1C=C(C(=CC1C(C)(C)C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H18/c1-9-6-7-11(8-10(9)2)12(3,4)5/h6-8H,1-5H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QRPPSTNABSMSCS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -25.6 °C | CAS Common Chemistry |
| Name | 4-(1,1-Dimethylethyl)-1,2-dimethylbenzene | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 3.6009400000000023 | RDKit |
| Molar Refractivity | 54.616000000000035 | RDKit |
