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Molecule
1,3,5-Tri-Tert-Butylbenzene
CAS: 1460-02-2 · C18H30
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1460-02-2
- Molecular Formula
- C18H30
- Molecular Mass
- 246.44 g/mol
Identifiers
CAS Registry Number
1460-02-2
SMILES
CC(C)(C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1
InChI Key
GUFMBISUSZUUCB-UHFFFAOYSA-N
InChI
InChI=1S/C18H30/c1-16(2,3)13-10-14(17(4,5)6)12-15(11-13)18(7,8)9/h10-12H,1-9H3
Names and Synonyms
- 1,3,5-Tri-Tert-Butylbenzene Systematic Name
- Benzene, 1,3,5-tris(1,1-dimethylethyl)- Synonym
- Benzene, 1,3,5-tri-tert-butyl- Synonym
- 1,3,5-Tris(1,1-dimethylethyl)benzene Synonym
- 1,3,5-Tri-tert-butylbenzene Synonym
- 1,3,5-Tri-t-butylbenzene Synonym
- 1,3,5-Tris(tert-butyl)benzene Synonym
- 1,3,5-Tritert-butylbenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 246.44 g/mol | CAS Common Chemistry |
| 246.43799999999996 g/mol | RDKit | |
| 246.438 g/mol | RDKit | |
| Canonical SMILES | C=1C(=CC(=CC1C(C)(C)C)C(C)(C)C)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C18H30/c1-16(2,3)13-10-14(17(4,5)6)12-15(11-13)18(7,8)9/h10-12H,1-9H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GUFMBISUSZUUCB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 73 °C | CAS Common Chemistry |
| Name | 1,3,5-Tri-tert-butylbenzene | CAS Common Chemistry |
| Heavy Atom Count | 18 | 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 | 5.579100000000006 | RDKit |
| 5.5791 | RDKit | |
| 5.95 | chempirical lib | |
| Molar Refractivity | 82.54200000000007 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 246.23475095999999 g/mol | RDKit |
| Boiling Point | 115-130 °C @ 10 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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5
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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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.
External Resources
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MW = 246.44 g/mol. Edit any field — others recompute live.
