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Cyclooctane
CAS: 292-64-8 | C8H16
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
292-64-8
Molecular Formula:
C8H16
Molecular Mass:
112.22 g/mol
Names and Synonyms:
Cyclooctane
Cyclooctane
NSC 72426
Identifiers:
SMILES:
C1CCCCCCC1
InChI:
InChI=1S/C8H16/c1-2-4-6-8-7-5-3-1/h1-8H2
Key Properties
Boiling Point
149 °C
CAS Common Chemistry
Melting Point
14.8 °C
CAS Common Chemistry
Density
0.89 g/cm³
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 | 112.22 g/mol | CAS Common Chemistry |
| 112.21600000000001 g/mol | RDKit | |
| 112.12520051199999 g/mol | RDKit | |
| Density | 0.89 g/cm³ | CAS Common Chemistry |
| 0.891 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Cyclooctane | CAS Common Chemistry |
| Boiling Point | 149 °C | CAS Common Chemistry |
| Canonical SMILES | C1CCCCCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H16/c1-2-4-6-8-7-5-3-1/h1-8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=WJTCGQSWYFHTAC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 14.8 °C | CAS Common Chemistry |
| Name | Cyclooctane | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.120800000000002 | RDKit |
| Molar Refractivity | 36.93599999999999 | RDKit |
