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5,6,7,8-Tetrahydroquinoline
CAS: 10500-57-9 | C9H11N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
10500-57-9
Molecular Formula:
C9H11N
Molecular Mass:
133.19 g/mol
Names and Synonyms:
5,6,7,8-Tetrahydroquinoline
Quinoline, 5,6,7,8-tetrahydro-
5,6,7,8-Tetrahydroquinoline
2,3-Cyclohexenopyridine
NSC 241127
Identifiers:
SMILES:
c1cnc2c(c1)CCCC2
InChI:
InChI=1S/C9H11N/c1-2-6-9-8(4-1)5-3-7-10-9/h3,5,7H,1-2,4,6H2
Key Properties
Boiling Point
222 °C
CAS Common Chemistry
Density
1.03 g/cm³
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 | 133.19 g/mol | CAS Common Chemistry |
| 133.194 g/mol | RDKit | |
| 133.089149352 g/mol | RDKit | |
| Density | 1.03 g/cm³ | CAS Common Chemistry |
| 1.025 g/cm3 @ Temp: 22 °C | CAS Common Chemistry | |
| Boiling Point | 222 °C | CAS Common Chemistry |
| Canonical SMILES | N=1C=CC=C2C1CCCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C9H11N/c1-2-6-9-8(4-1)5-3-7-10-9/h3,5,7H,1-2,4,6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=YQDGQEKUTLYWJU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5,6,7,8-Tetrahydroquinoline | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 12.89 Ų | RDKit |
| LogP | 1.9604000000000001 | RDKit |
| Molar Refractivity | 40.87900000000002 | RDKit |
