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Molecule
6-Isopropylquinoline
CAS: 135-79-5 · C12H13N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 135-79-5
- Molecular Formula
- C12H13N
- Molecular Mass
- 171.24 g/mol
Identifiers
CAS Registry Number
135-79-5
SMILES
CC(C)c1ccc2ncccc2c1
InChI Key
NKCQEIXYLHACJC-UHFFFAOYSA-N
InChI
InChI=1S/C12H13N/c1-9(2)10-5-6-12-11(8-10)4-3-7-13-12/h3-9H,1-2H3
Names and Synonyms
- 6-Isopropylquinoline Synonym
- 6-(1-Methylethyl)quinoline Synonym
- 6-Isopropylquinoline Synonym
- Quinoline, 6-(1-methylethyl)- Synonym
- Quinoline, 6-isopropyl- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 171.24 g/mol | CAS Common Chemistry |
| 171.243 g/mol | RDKit | |
| Canonical SMILES | N1=CC=CC2=CC(=CC=C12)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H13N/c1-9(2)10-5-6-12-11(8-10)4-3-7-13-12/h3-9H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NKCQEIXYLHACJC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 6-Isopropylquinoline | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 12.89 Ų | RDKit |
| 12.36 Ų | chempirical lib | |
| LogP | 3.3582000000000027 | RDKit |
| 3.3582 | RDKit | |
| Molar Refractivity | 55.83200000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 171.104799416 g/mol | RDKit |
| Boiling Point | 143 °C @ 12 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 171.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H13N.
