Back to Search
2,6-Di-Tert-Butylnaphthalene
CAS: 3905-64-4 | C18H24
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3905-64-4
Molecular Formula:
C18H24
Molecular Mass:
240.39 g/mol
Names and Synonyms:
2,6-Di-Tert-Butylnaphthalene
Naphthalene, 2,6-bis(1,1-dimethylethyl)-
Naphthalene, 2,6-di-tert-butyl-
2,6-Bis(1,1-dimethylethyl)naphthalene
2,6-Di-tert-butylnaphthalene
NSC 91463
2,6-Di-t-butylnaphthalene
2,6-Ditert-butylnaphthalene
Identifiers:
SMILES:
CC(C)(C)c1ccc2cc(C(C)(C)C)ccc2c1
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
Key Properties
Melting Point
145-146 °C @ Solvent: Methanol
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 | 240.39 g/mol | CAS Common Chemistry |
| 240.38999999999996 g/mol | RDKit | |
| 240.187800768 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 |
| Molar Refractivity | 81.34800000000006 | RDKit |
