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Molecule
Decahydroisoquinoline
CAS: 6329-61-9 · C9H17N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6329-61-9
- Molecular Formula
- C9H17N
- Molecular Mass
- 139.24 g/mol
Identifiers
CAS Registry Number
6329-61-9
SMILES
C1CCC2CNCCC2C1
InChI Key
NENLYAQPNATJSU-UHFFFAOYSA-N
InChI
InChI=1S/C9H17N/c1-2-4-9-7-10-6-5-8(9)3-1/h8-10H,1-7H2
Names and Synonyms
- Decahydroisoquinoline Common Name
- Isoquinoline, decahydro- Synonym
- Decahydroisoquinoline Synonym
- Perhydroisoquinoline Synonym
- NSC 43479 Synonym
- Octahydroisoquinoline Synonym
- 1,2,3,4,4a,5,6,7,8,8a-Decahydroisoquinoline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 139.24 g/mol | CAS Common Chemistry |
| 139.242 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Decahydroisoquinoline | CAS Common Chemistry |
| Canonical SMILES | N1CCC2CCCCC2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H17N/c1-2-4-9-7-10-6-5-8(9)3-1/h8-10H,1-7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=NENLYAQPNATJSU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 180 °C | CAS Common Chemistry |
| Name | Decahydroisoquinoline | 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 | 1.7861 | RDKit |
| Molar Refractivity | 42.934700000000014 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 139.136099544 g/mol | RDKit |
| Boiling Point | 97-98 °C @ 15 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 139.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H17N.
