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Molecule
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
Identifiers
CAS Registry Number
98-19-1
SMILES
Cc1cc(C)cc(C(C)(C)C)c1
InChI Key
FZSPYHREEHYLCB-UHFFFAOYSA-N
InChI
InChI=1S/C12H18/c1-9-6-10(2)8-11(7-9)12(3,4)5/h6-8H,1-5H3
Names and Synonyms
- 1-(1,1-Dimethylethyl)-3,5-Dimethylbenzene Systematic Name
- Benzene, 1-(1,1-dimethylethyl)-3,5-dimethyl- Synonym
- m-Xylene, 5-tert-butyl- Synonym
- 1-(1,1-Dimethylethyl)-3,5-dimethylbenzene Synonym
- 5-tert-Butyl-m-xylene Synonym
- 5-tert-Butyl-1,3-dimethylbenzene Synonym
- 1,3-Dimethyl-5-tert-butylbenzene Synonym
- 3,5-Dimethyl-tert-butylbenzene Synonym
- 1-tert-Butyl-3,5-dimethylbenzene Synonym
- 5-(1,1-Dimethylethyl)-1,3-dimethylbenzene Synonym
- 1,3-Dimethyl-5-(1,1-dimethylethyl)benzene Synonym
- NSC 11016 Synonym
- (tert-Butyl)-3,5-dimethylbenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 162.28 g/mol | CAS Common Chemistry |
| 162.27599999999998 g/mol | RDKit | |
| 162.276 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 |
| 3.6009 | RDKit | |
| 3.61 | chempirical lib | |
| Molar Refractivity | 54.61600000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 162.140850576 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| 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 = 162.28 g/mol; density = 0.870 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H18.
