cyclooctanol

• ChemBase ID: 91747
• Molecular Formular: C8H16O
• Molecular Mass: 128.21204
• Monoisotopic Mass: 128.12011513
• SMILES: OC1CCCCCCC1
• Canonical SMILES: OC1CCCCCCC1
• InChI: InChI=1S/C8H16O/c9-8-6-4-2-1-3-5-7-8/h8-9H,1-7H2
• InChIKey: FHADSMKORVFYOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclooctanol
• IUPAC Traditional name: cyclooctanol
• Synonyms: 1-Hydroxycyclooctane; Cyclooctanol; Cyclooctanol; 环辛醇

Database IDs

• CAS Number: 696-71-9
• EC Number: 211-800-6
• MDL Number: MFCD00001744
• Beilstein Number: 1848166
• PubChem SID: 162078446
• PubChem CID: 12766

CALCULATED PROPERTIES

• Acid pKa: 18.462513
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1698308
• LogD (pH = 7.4): 2.1698308
• Log P: 2.1698308
• Molar Refractivity: 38.4775 cm^3
• Polarizability: 15.356882 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 14-15 °C(lit.); 14-15°C; 14-15°C
• Boiling Point: 106-108 °C/22 mmHg(lit.); 97-98°C/11mm; 97-98°C/11mm
• Flash Point: 190.4 °F; 86°C; 86°C(186°F); 88 °C
• Density: 0.970; 0.974 g/mL at 25 °C(lit.)
• Refractive Index: 1.4860; n20/D 1.486(lit.)

Safety Information

• Storage Warning: Harmful/Irritant
• European Hazard Symbols: X
• German water hazard class: 1
• Risk Statements: 22-36/38
• Safety Statements: 23-26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H227
• GHS Precautionary statements: P210-P301+P310-P305+P351+P338-P302+P352-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%; 99%
• Linear Formula: C8H15OH

DETAILS

MP Biomedicals - 05214171

MP Biomedicals Rare Chemical collection

REFERENCES

• Oxidation of secondary alcohols to ketones with chromic acid in acetone (Jones' reagent) is exemplified for the preparation of cyclooctanone: Org. Synth. Coll., 5, 310 (1973).