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6-Isopropylquinoline
CAS: 135-79-5 | C12H13N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
135-79-5
Molecular Formula:
C12H13N
Molecular Mass:
171.24 g/mol
Names and Synonyms:
6-Isopropylquinoline
6-(1-Methylethyl)quinoline
6-Isopropylquinoline
Quinoline, 6-(1-methylethyl)-
Quinoline, 6-isopropyl-
Identifiers:
SMILES:
CC(C)c1ccc2ncccc2c1
InChI:
InChI=1S/C12H13N/c1-9(2)10-5-6-12-11(8-10)4-3-7-13-12/h3-9H,1-2H3
Key Properties
Boiling Point
143 °C @ Press: 12 Torr
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 | 171.24 g/mol | CAS Common Chemistry |
| 171.243 g/mol | RDKit | |
| 171.104799416 g/mol | RDKit | |
| Boiling Point | 143 °C @ Press: 12 Torr | CAS Common Chemistry |
| 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 |
| LogP | 3.3582000000000027 | RDKit |
| Molar Refractivity | 55.83200000000003 | RDKit |
