Back to Search
Azepane
CAS: 111-49-9 | C6H13N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
111-49-9
Molecular Formula:
C6H13N
Molecular Mass:
99.18 g/mol
Names and Synonyms:
Azepane
1H-Azepine, hexahydro-
Hexamethylenimine
Hexahydro-1H-azepine
Azacycloheptane
Homopiperidine
Perhydroazepine
Hexahydroazepine
G 0 (amine)
1-Azacycloheptane
G 0
Azepane
Azepan
NSC 16236
Identifiers:
SMILES:
C1CCCNCC1
InChI:
InChI=1S/C6H13N/c1-2-4-6-7-5-3-1/h7H,1-6H2
Key Properties
Boiling Point
138 °C
CAS Common Chemistry
Melting Point
-37 °C
CAS Common Chemistry
Density
0.86 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 | 99.18 g/mol | CAS Common Chemistry |
| 99.17699999999999 g/mol | RDKit | |
| 99.10479941599999 g/mol | RDKit | |
| Density | 0.86 g/cm³ | CAS Common Chemistry |
| 0.8643 g/cm3 @ Temp: 22 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Azepane | CAS Common Chemistry |
| Boiling Point | 138 °C | CAS Common Chemistry |
| Canonical SMILES | N1CCCCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H13N/c1-2-4-6-7-5-3-1/h7H,1-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ZSIQJIWKELUFRJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -37 °C | CAS Common Chemistry |
| Name | Azepane | CAS Common Chemistry |
| Heavy Atom Count | 7 | 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 | 1.15 | RDKit |
| Molar Refractivity | 31.337699999999987 | RDKit |
