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Molecule
Azepane
CAS: 111-49-9 · C6H13N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 111-49-9
- Molecular Formula
- C6H13N
- Molecular Mass
- 99.18 g/mol
Identifiers
CAS Registry Number
111-49-9
SMILES
C1CCCNCC1
InChI Key
ZSIQJIWKELUFRJ-UHFFFAOYSA-N
InChI
InChI=1S/C6H13N/c1-2-4-6-7-5-3-1/h7H,1-6H2
Names and Synonyms
- Azepane Common Name
- 1H-Azepine, hexahydro- Synonym
- Hexamethylenimine Synonym
- Hexahydro-1H-azepine Synonym
- Azacycloheptane Synonym
- Homopiperidine Synonym
- Perhydroazepine Synonym
- Hexahydroazepine Synonym
- G 0 (amine) Synonym
- 1-Azacycloheptane Synonym
- G 0 Synonym
- Azepane Synonym
- Azepan Synonym
- NSC 16236 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 99.18 g/mol | CAS Common Chemistry |
| 99.17699999999999 g/mol | RDKit | |
| 99.177 g/mol | RDKit | |
| Density | 0.86 g/cm³ | CAS Common Chemistry |
| 0.8643 g/cm3 @ 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 99.10479941599999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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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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Quick conversion
MW = 99.18 g/mol; density = 0.860 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H13N.
