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Molecule
6-Methyl-1,2,3,4-Tetrahydroquinoline
CAS: 91-61-2 · C10H13N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 91-61-2
- Molecular Formula
- C10H13N
- Molecular Mass
- 147.22 g/mol
Identifiers
CAS Registry Number
91-61-2
SMILES
Cc1ccc2c(c1)CCCN2
InChI Key
XOKMRXSMOHCNIX-UHFFFAOYSA-N
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
Names and Synonyms
- 6-Methyl-1,2,3,4-Tetrahydroquinoline Synonym
- Quinoline, 1,2,3,4-tetrahydro-6-methyl- Synonym
- 1,2,3,4-Tetrahydro-6-methylquinoline Synonym
- Civettal Synonym
- 6-Methyl-1,2,3,4-tetrahydroquinoline Synonym
- NSC 65606 Synonym
- 6-Methyltetrahydroquinoline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 147.22 g/mol | CAS Common Chemistry |
| 147.221 g/mol | RDKit | |
| Canonical SMILES | C=1C=C2NCCCC2=CC1C | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=XOKMRXSMOHCNIX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 36-37 °C | CAS Common Chemistry |
| Name | 6-Methyl-1,2,3,4-tetrahydroquinoline | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 12.03 Ų | RDKit |
| LogP | 2.3531199999999997 | RDKit |
| 2.3531 | RDKit | |
| 2.23 | chempirical lib | |
| Molar Refractivity | 47.98970000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 147.104799416 g/mol | RDKit |
| Boiling Point | 159 °C @ 28 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 147.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H13N.
