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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 Weight:
139.242 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
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 139.242 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 139.136099544 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 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 | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 12.03 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.9286 | RDKit |
| molecular_mass | 139.24 g/mol | Legacy Database |
| density | 0.91 g/cm³ | Legacy Database |
| cas-boiling-point | 207-210 °C None | Legacy Database |
| cas-canonical-smile | N1CCCC2CCCCC12 None | Legacy Database |
| cas-density | 0.9147 g/cm3 @ Temp: 14 °C None | Legacy Database |
| cas-inchi | InChI=1S/C9H17N/c1-2-6-9-8(4-1)5-3-7-10-9/h8-10H,1-7H2 None | Legacy Database |
| cas-inchi-key | InChIKey=POTIYWUALSJREP-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 45.5 °C None | Legacy Database |
| cas-name | Decahydroquinoline None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 42.98270000000001 | RDKit |
