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Decahydroisoquinoline
CAS: 6329-61-9 | C9H17N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6329-61-9
Molecular Formula:
C9H17N
Molecular Weight:
139.242 g/mol
Names and Synonyms:
Decahydroisoquinoline
1,2,3,4,4a,5,6,7,8,8a-Decahydroisoquinoline
Octahydroisoquinoline
NSC 43479
Perhydroisoquinoline
Decahydroisoquinoline
Isoquinoline, decahydro-
Identifiers:
SMILES:
C1CCC2CNCCC2C1
InChI:
InChI=1S/C9H17N/c1-2-4-9-7-10-6-5-8(9)3-1/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 | 1.7861 | RDKit |
| molecular_mass | 139.24 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Decahydroisoquinoline None | Legacy Database |
| cas-boiling-point | 97-98 °C @ Press: 15 Torr None | Legacy Database |
| cas-canonical-smile | N1CCC2CCCCC2C1 None | Legacy Database |
| cas-inchi | InChI=1S/C9H17N/c1-2-4-9-7-10-6-5-8(9)3-1/h8-10H,1-7H2 None | Legacy Database |
| cas-inchi-key | InChIKey=NENLYAQPNATJSU-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 180 °C None | Legacy Database |
| cas-name | Decahydroisoquinoline None | Legacy Database |
| wikipedia-name | Decahydroisoquinoline None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 42.934700000000014 | RDKit |
