Back to Search
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 Mass:
113.20 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
Key Properties
Boiling Point
174-175 °C @ Press: 764 Torr
CAS Common Chemistry
Melting Point
29 °C
CAS Common Chemistry
Density
0.87 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 | 113.20 g/mol | CAS Common Chemistry |
| 113.204 g/mol | RDKit | |
| 113.12044947999999 g/mol | RDKit | |
| Density | 0.87 g/cm³ | CAS Common Chemistry |
| 0.869 g/cm3 @ Temp: 17 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Azocane | CAS Common Chemistry |
| Boiling Point | 174-175 °C @ Press: 764 Torr | CAS Common Chemistry |
| Canonical SMILES | N1CCCCCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H15N/c1-2-4-6-8-7-5-3-1/h8H,1-7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=QXNDZONIWRINJR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 29 °C | CAS Common Chemistry |
| Name | Azocan | CAS Common Chemistry |
| Azocane | CAS Common Chemistry | |
| Heavy Atom Count | 8 | 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 | 1.5401 | RDKit |
| Molar Refractivity | 35.954699999999995 | RDKit |
