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Molecule
2,6-Di-Tert-Butylnaphthalene
CAS: 3905-64-4 · C18H24
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3905-64-4
- Molecular Formula
- C18H24
- Molecular Mass
- 240.39 g/mol
Identifiers
CAS Registry Number
3905-64-4
SMILES
CC(C)(C)c1ccc2cc(C(C)(C)C)ccc2c1
InChI Key
TZGXZNWUOXLMFL-UHFFFAOYSA-N
InChI
InChI=1S/C18H24/c1-17(2,3)15-9-7-14-12-16(18(4,5)6)10-8-13(14)11-15/h7-12H,1-6H3
Names and Synonyms
- 2,6-Di-Tert-Butylnaphthalene Synonym
- Naphthalene, 2,6-bis(1,1-dimethylethyl)- Synonym
- Naphthalene, 2,6-di-tert-butyl- Synonym
- 2,6-Bis(1,1-dimethylethyl)naphthalene Synonym
- 2,6-Di-tert-butylnaphthalene Synonym
- NSC 91463 Synonym
- 2,6-Di-t-butylnaphthalene Synonym
- 2,6-Ditert-butylnaphthalene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 240.39 g/mol | CAS Common Chemistry |
| 240.38999999999996 g/mol | RDKit | |
| Canonical SMILES | C=1C=C(C=C2C=CC(=CC12)C(C)(C)C)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C18H24/c1-17(2,3)15-9-7-14-12-16(18(4,5)6)10-8-13(14)11-15/h7-12H,1-6H3 | CAS Common Chemistry |
| InChI Key | InChIKey=TZGXZNWUOXLMFL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 145-146 °C @ Solvent: Methanol | CAS Common Chemistry |
| Name | 2,6-Di-tert-butylnaphthalene | 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 | 2 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 5.4348000000000045 | RDKit |
| 5.4348 | RDKit | |
| 4.99 | chempirical lib | |
| Molar Refractivity | 81.34800000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4444 | RDKit |
| 0.44 | chempirical lib | |
| Exact Mass | 240.187800768 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 |
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200 ppm
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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 = 240.39 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C18H24.
