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Molecule
3,5-Di-Tert-Butyltoluene
CAS: 15181-11-0 · C15H24
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 15181-11-0
- Molecular Formula
- C15H24
- Molecular Mass
- 204.36 g/mol
Identifiers
CAS Registry Number
15181-11-0
SMILES
Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1
InChI Key
WIXDSJRJFDWTNY-UHFFFAOYSA-N
InChI
InChI=1S/C15H24/c1-11-8-12(14(2,3)4)10-13(9-11)15(5,6)7/h8-10H,1-7H3
Names and Synonyms
- 3,5-Di-Tert-Butyltoluene Synonym
- Benzene, 1,3-bis(1,1-dimethylethyl)-5-methyl- Synonym
- Toluene, 3,5-di-tert-butyl- Synonym
- 1,3-Bis(1,1-dimethylethyl)-5-methylbenzene Synonym
- 3,5-Di-tert-butyltoluene Synonym
- 1-Methyl-3,5-di-tert-butylbenzene Synonym
- 1,3-Di-tert-butyl-5-methylbenzene Synonym
- 3,5-Bis(tert-butyl)toluene Synonym
- 1,3-Ditert-butyl-5-methylbenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 204.36 g/mol | CAS Common Chemistry |
| 204.35699999999997 g/mol | RDKit | |
| 204.357 g/mol | RDKit | |
| Boiling Point | 234-237 °C | CAS Common Chemistry |
| Canonical SMILES | C=1C(=CC(=CC1C(C)(C)C)C(C)(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H24/c1-11-8-12(14(2,3)4)10-13(9-11)15(5,6)7/h8-10H,1-7H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WIXDSJRJFDWTNY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 31-31.9 °C | CAS Common Chemistry |
| Name | 3,5-Di-tert-butyltoluene | CAS Common Chemistry |
| Heavy Atom Count | 15 | 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 | 4.590020000000004 | RDKit |
| 4.59 | RDKit | |
| 4.78 | chempirical lib | |
| Molar Refractivity | 68.57900000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 204.187800768 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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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 = 204.36 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H24.
