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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
Names and Synonyms:
Cyclooctylamine
Cyclooctanamine
Cyclooctylamine
Aminocyclooctane
NSC 18965
SKF 23880A
Identifiers:
SMILES:
NC1CCCCCCC1
InChI:
InChI=1S/C8H17N/c9-8-6-4-2-1-3-5-7-8/h8H,1-7,9H2
Key Properties
Boiling Point
190 °C
CAS Common Chemistry
Melting Point
-48 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 127.23 g/mol | CAS Common Chemistry |
| 127.23100000000001 g/mol | RDKit | |
| 127.136099544 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 | RDKit |
