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Molecule
Cyclooctanol
CAS: 696-71-9 · C8H16O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 696-71-9
- Molecular Formula
- C8H16O
- Molecular Mass
- 128.22 g/mol
Identifiers
CAS Registry Number
696-71-9
SMILES
OC1CCCCCCC1
InChI Key
FHADSMKORVFYOS-UHFFFAOYSA-N
InChI
InChI=1S/C8H16O/c9-8-6-4-2-1-3-5-7-8/h8-9H,1-7H2
Names and Synonyms
- Cyclooctanol Common Name
- Cyclooctanol Synonym
- NSC 60162 Synonym
- Cyclooctyl alcohol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Canonical SMILES | OC1CCCCCCC1 | CAS Common Chemistry |
| Molecular Mass | 128.22 g/mol | CAS Common Chemistry |
| 128.215 g/mol | RDKit | |
| Density | 0.97 g/cm³ | CAS Common Chemistry |
| 0.9663 g/cm3 @ 17 °C | CAS Common Chemistry | |
| InChI | InChI=1S/C8H16O/c9-8-6-4-2-1-3-5-7-8/h8-9H,1-7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=FHADSMKORVFYOS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 25.1 °C | CAS Common Chemistry |
| Name | Cyclooctanol | 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 | 20.23 Ų | RDKit |
| LogP | 2.0915999999999997 | RDKit |
| 2.0916 | RDKit | |
| Molar Refractivity | 38.3258 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 128.120115132 g/mol | RDKit |
| Boiling Point | 106-108 °C @ 22 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 128.22 g/mol; density = 0.970 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H16O.
