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Decahydroquinoline
CAS: 2051-28-7 | C9H17N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2051-28-7
Molecular Formula:
C9H17N
Molecular Mass:
139.24 g/mol
Names and Synonyms:
Decahydroquinoline
Quinoline, decahydro-
Decahydroquinoline
2-Azabicyclo[4.4.0]decane
Perhydroquinoline
1,2,3,4,4a,5,6,7,8,8a-Decahydroquinoline
Identifiers:
SMILES:
C1CCC2NCCCC2C1
InChI:
InChI=1S/C9H17N/c1-2-6-9-8(4-1)5-3-7-10-9/h8-10H,1-7H2
Key Properties
Boiling Point
207-210 °C
CAS Common Chemistry
Melting Point
45.5 °C
CAS Common Chemistry
Density
0.91 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 | 139.24 g/mol | CAS Common Chemistry |
| 139.242 g/mol | RDKit | |
| 139.136099544 g/mol | RDKit | |
| Density | 0.91 g/cm³ | CAS Common Chemistry |
| 0.9147 g/cm3 @ Temp: 14 °C | CAS Common Chemistry | |
| Boiling Point | 207-210 °C | CAS Common Chemistry |
| Canonical SMILES | N1CCCC2CCCCC12 | CAS Common Chemistry |
| InChI | InChI=1S/C9H17N/c1-2-6-9-8(4-1)5-3-7-10-9/h8-10H,1-7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=POTIYWUALSJREP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 45.5 °C | CAS Common Chemistry |
| Name | Decahydroquinoline | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 12.03 Ų | RDKit |
| LogP | 1.9286 | RDKit |
| Molar Refractivity | 42.98270000000001 | RDKit |
Related Molecules
Other compounds with formula C9H17N
