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Cyclooctanecarboxaldehyde
CAS: 6688-11-5 | C9H16O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6688-11-5
Molecular Formula:
C9H16O
Molecular Mass:
140.23 g/mol
Names and Synonyms:
Cyclooctanecarboxaldehyde
Cyclooctanecarboxaldehyde
Formylcyclooctane
Cyclooctanealdehyde
Identifiers:
SMILES:
O=CC1CCCCCCC1
InChI:
InChI=1S/C9H16O/c10-8-9-6-4-2-1-3-5-7-9/h8-9H,1-7H2
Key Properties
Boiling Point
76-78 °C @ Press: 16 Torr
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 | 140.23 g/mol | CAS Common Chemistry |
| 140.226 g/mol | RDKit | |
| 140.120115132 g/mol | RDKit | |
| Boiling Point | 76-78 °C @ Press: 16 Torr | CAS Common Chemistry |
| Canonical SMILES | O=CC1CCCCCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H16O/c10-8-9-6-4-2-1-3-5-7-9/h8-9H,1-7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=IGGUWVNICWZJQU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Cyclooctanecarboxaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.5458000000000007 | RDKit |
| Molar Refractivity | 41.87300000000001 | RDKit |
