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Molecule
Cyclooctylamine
CAS: 5452-37-9 · C8H17N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 5452-37-9
- Molecular Formula
- C8H17N
- Molecular Mass
- 127.23 g/mol
Identifiers
CAS Registry Number
5452-37-9
SMILES
NC1CCCCCCC1
InChI Key
HSOHBWMXECKEKV-UHFFFAOYSA-N
InChI
InChI=1S/C8H17N/c9-8-6-4-2-1-3-5-7-8/h8H,1-7,9H2
Names and Synonyms
- Cyclooctylamine Common Name
- Cyclooctanamine Synonym
- Cyclooctylamine Synonym
- Aminocyclooctane Synonym
- NSC 18965 Synonym
- SKF 23880A Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 127.23 g/mol | CAS Common Chemistry |
| 127.23100000000001 g/mol | RDKit | |
| 127.231 g/mol | RDKit | |
| Boiling Point | 190 °C | CAS Common Chemistry |
| Canonical SMILES | NC1CCCCCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H17N/c9-8-6-4-2-1-3-5-7-8/h8H,1-7,9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=HSOHBWMXECKEKV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -48 °C | CAS Common Chemistry |
| Name | Cyclooctylamine | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 2.058 | RDKit |
| Molar Refractivity | 40.29440000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 127.136099544 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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
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MW = 127.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H17N.
