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1-(1,1-Dimethylethyl)-3,5-Dimethylbenzene
CAS: 98-19-1 | C12H18
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
98-19-1
Molecular Formula:
C12H18
Molecular Mass:
162.28 g/mol
Names and Synonyms:
1-(1,1-Dimethylethyl)-3,5-Dimethylbenzene
Benzene, 1-(1,1-dimethylethyl)-3,5-dimethyl-
m-Xylene, 5-tert-butyl-
1-(1,1-Dimethylethyl)-3,5-dimethylbenzene
5-tert-Butyl-m-xylene
5-tert-Butyl-1,3-dimethylbenzene
1,3-Dimethyl-5-tert-butylbenzene
3,5-Dimethyl-tert-butylbenzene
1-tert-Butyl-3,5-dimethylbenzene
5-(1,1-Dimethylethyl)-1,3-dimethylbenzene
1,3-Dimethyl-5-(1,1-dimethylethyl)benzene
NSC 11016
(tert-Butyl)-3,5-dimethylbenzene
Identifiers:
SMILES:
Cc1cc(C)cc(C(C)(C)C)c1
InChI:
InChI=1S/C12H18/c1-9-6-10(2)8-11(7-9)12(3,4)5/h6-8H,1-5H3
Key Properties
Boiling Point
207 °C
CAS Common Chemistry
Melting Point
-18 °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 |
| 162.27599999999998 g/mol | RDKit | |
| 162.140850576 g/mol | RDKit | |
| Density | 0.87 g/cm³ | CAS Common Chemistry |
| 0.8671 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 207 °C | CAS Common Chemistry |
| Canonical SMILES | C=1C(=CC(=CC1C)C(C)(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H18/c1-9-6-10(2)8-11(7-9)12(3,4)5/h6-8H,1-5H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FZSPYHREEHYLCB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -18 °C | CAS Common Chemistry |
| Name | 1-(1,1-Dimethylethyl)-3,5-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 | 54.61600000000004 | RDKit |
