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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.

External Resources

All Properties

Comprehensive physical and chemical properties

Physical Properties

Property Value Source
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
LogP 1.15 RDKit

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

Molar

Property Value Source
Molar Refractivity 31.337699999999987 RDKit

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