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Azocane
CAS: 1121-92-2 | C7H15N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1121-92-2
Molecular Formula:
C7H15N
Molecular Weight:
113.204 g/mol
Names and Synonyms:
Azocane
Azocine, octahydro-
Heptamethylenimine
Octahydroazocine
Azacyclooctane
Perhydroazocine
1-Azacyclooctane
Azocan
Azocane
Identifiers:
SMILES:
C1CCCNCCC1
InChI:
InChI=1S/C7H15N/c1-2-4-6-8-7-5-3-1/h8H,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 | 113.204 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 113.12044947999999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 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 | 1.5401 | RDKit |
| molecular_mass | 113.20 g/mol | Legacy Database |
| density | 0.87 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Azocane None | Legacy Database |
| cas-boiling-point | 174-175 °C @ Press: 764 Torr None | Legacy Database |
| cas-canonical-smile | N1CCCCCCC1 None | Legacy Database |
| cas-density | 0.869 g/cm3 @ Temp: 17 °C None | Legacy Database |
| cas-inchi | InChI=1S/C7H15N/c1-2-4-6-8-7-5-3-1/h8H,1-7H2 None | Legacy Database |
| cas-inchi-key | InChIKey=QXNDZONIWRINJR-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 29 °C None | Legacy Database |
| cas-name | Azocan None | Legacy Database |
| wikipedia-name | Azocane None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 35.954699999999995 | RDKit |
