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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 Weight:
99.17699999999999 g/mol
Names and Synonyms:
Azepane
NSC 16236
Azepan
Azepane
G 0
1-Azacycloheptane
G 0 (amine)
Hexahydroazepine
Perhydroazepine
Homopiperidine
Azacycloheptane
Hexahydro-1H-azepine
Hexamethylenimine
1H-Azepine, hexahydro-
Identifiers:
SMILES:
C1CCCNCC1
InChI:
InChI=1S/C6H13N/c1-2-4-6-7-5-3-1/h7H,1-6H2
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 | 99.17699999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 99.10479941599999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 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 | 1.15 | RDKit |
| molecular_mass | 99.18 g/mol | Legacy Database |
| density | 0.86 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Azepane None | Legacy Database |
| cas-boiling-point | 138 °C None | Legacy Database |
| cas-canonical-smile | N1CCCCCC1 None | Legacy Database |
| cas-density | 0.8643 g/cm3 @ Temp: 22 °C None | Legacy Database |
| cas-inchi | InChI=1S/C6H13N/c1-2-4-6-7-5-3-1/h7H,1-6H2 None | Legacy Database |
| cas-inchi-key | InChIKey=ZSIQJIWKELUFRJ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -37 °C None | Legacy Database |
| cas-name | Azepane None | Legacy Database |
| wikipedia-name | Azepane None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 31.337699999999987 | RDKit |
