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Molecule
Azocane
CAS: 1121-92-2 · C7H15N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1121-92-2
- Molecular Formula
- C7H15N
- Molecular Mass
- 113.20 g/mol
Identifiers
CAS Registry Number
1121-92-2
SMILES
C1CCCNCCC1
InChI Key
QXNDZONIWRINJR-UHFFFAOYSA-N
InChI
InChI=1S/C7H15N/c1-2-4-6-8-7-5-3-1/h8H,1-7H2
Names and Synonyms
- Azocane Synonym
- Azocine, octahydro- Synonym
- Heptamethylenimine Synonym
- Octahydroazocine Synonym
- Azacyclooctane Synonym
- Perhydroazocine Synonym
- 1-Azacyclooctane Synonym
- Azocan Synonym
- Azocane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 113.20 g/mol | CAS Common Chemistry |
| 113.204 g/mol | RDKit | |
| Density | 0.87 g/cm³ | CAS Common Chemistry |
| 0.869 g/cm3 @ 17 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Azocane | 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 |
| 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 113.12044947999999 g/mol | RDKit |
| Boiling Point | 174-175 °C @ 764 Torr | CAS Common Chemistry |
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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20
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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MW = 113.20 g/mol; density = 0.870 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H15N.
