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Molecule
2-Isobutylquinoline
CAS: 93-19-6 · C13H15N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 93-19-6
- Molecular Formula
- C13H15N
- Molecular Mass
- 185.27 g/mol
Identifiers
CAS Registry Number
93-19-6
SMILES
CC(C)Cc1ccc2ccccc2n1
InChI Key
FAQVGPWFQGGIPP-UHFFFAOYSA-N
InChI
InChI=1S/C13H15N/c1-10(2)9-12-8-7-11-5-3-4-6-13(11)14-12/h3-8,10H,9H2,1-2H3
Names and Synonyms
- 2-Isobutylquinoline Synonym
- Quinoline, 2-(2-methylpropyl)- Synonym
- Quinoline, 2-isobutyl- Synonym
- 2-(2-Methylpropyl)quinoline Synonym
- 2-Isobutylquinoline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 185.27 g/mol | CAS Common Chemistry |
| 185.26999999999998 g/mol | RDKit | |
| Canonical SMILES | N=1C=2C=CC=CC2C=CC1CC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H15N/c1-10(2)9-12-8-7-11-5-3-4-6-13(11)14-12/h3-8,10H,9H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FAQVGPWFQGGIPP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Isobutylquinoline | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 12.89 Ų | RDKit |
| 12.36 Ų | chempirical lib | |
| LogP | 3.433300000000002 | RDKit |
| 3.4333 | RDKit | |
| Molar Refractivity | 60.28500000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3077 | RDKit |
| 0.31 | chempirical lib | |
| Exact Mass | 185.12044948 g/mol | RDKit |
| Boiling Point | 157 °C @ 22 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
External Resources
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MW = 185.27 g/mol. Edit any field — others recompute live.
