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Molecule
2,6-Diisopropylnaphthalene
CAS: 24157-81-1 · C16H20
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 24157-81-1
- Molecular Formula
- C16H20
- Molecular Mass
- 212.34 g/mol
Identifiers
CAS Registry Number
24157-81-1
SMILES
CC(C)c1ccc2cc(C(C)C)ccc2c1
InChI Key
GWLLTEXUIOFAFE-UHFFFAOYSA-N
InChI
InChI=1S/C16H20/c1-11(2)13-5-7-16-10-14(12(3)4)6-8-15(16)9-13/h5-12H,1-4H3
Names and Synonyms
- 2,6-Diisopropylnaphthalene Synonym
- Naphthalene, 2,6-bis(1-methylethyl)- Synonym
- Naphthalene, 2,6-diisopropyl- Synonym
- 2,6-Bis(1-methylethyl)naphthalene Synonym
- 2,6-Diisopropylnaphthalene Synonym
- NSC 166467 Synonym
- 2,6-Di(propan-2-yl)naphthalene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 212.34 g/mol | CAS Common Chemistry |
| 212.33599999999998 g/mol | RDKit | |
| 212.336 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2,6-Diisopropylnaphthalene | CAS Common Chemistry |
| Canonical SMILES | C=1C=C(C=C2C=CC(=CC12)C(C)C)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H20/c1-11(2)13-5-7-16-10-14(12(3)4)6-8-15(16)9-13/h5-12H,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GWLLTEXUIOFAFE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 66.8 °C | CAS Common Chemistry |
| Name | 2,6-Diisopropylnaphthalene | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 5.086600000000004 | RDKit |
| 5.0866 | RDKit | |
| Molar Refractivity | 72.12600000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.375 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 212.15650064 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
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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 = 212.34 g/mol. Edit any field — others recompute live.
