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6-Methyl-1,2,3,4-Tetrahydroquinoline
CAS: 91-61-2 | C10H13N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
91-61-2
Molecular Formula:
C10H13N
Molecular Weight:
147.221 g/mol
Names and Synonyms:
6-Methyl-1,2,3,4-Tetrahydroquinoline
Quinoline, 1,2,3,4-tetrahydro-6-methyl-
1,2,3,4-Tetrahydro-6-methylquinoline
Civettal
6-Methyl-1,2,3,4-tetrahydroquinoline
NSC 65606
6-Methyltetrahydroquinoline
Identifiers:
SMILES:
Cc1ccc2c(c1)CCCN2
InChI:
InChI=1S/C10H13N/c1-8-4-5-10-9(7-8)3-2-6-11-10/h4-5,7,11H,2-3,6H2,1H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 147.22 g/mol | Legacy Database |
| cas-boiling-point | 159 °C @ Press: 28 Torr None | Legacy Database |
| cas-canonical-smile | C=1C=C2NCCCC2=CC1C None | Legacy Database |
| cas-inchi | InChI=1S/C10H13N/c1-8-4-5-10-9(7-8)3-2-6-11-10/h4-5,7,11H,2-3,6H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=XOKMRXSMOHCNIX-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 36-37 °C None | Legacy Database |
| cas-name | 6-Methyl-1,2,3,4-tetrahydroquinoline None | Legacy Database |
| LogP | 2.3531199999999997 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 147.221 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 147.104799416 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 11 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 12.03 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 47.98970000000003 | RDKit |
