cyclooctanone

• ChemBase ID: 74482
• Molecular Formular: C8H14O
• Molecular Mass: 126.19616
• Monoisotopic Mass: 126.10446507
• SMILES: O=C1CCCCCCC1
• Canonical SMILES: O=C1CCCCCCC1
• InChI: InChI=1S/C8H14O/c9-8-6-4-2-1-3-5-7-8/h1-7H2
• InChIKey: IIRFCWANHMSDCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclooctanone
• IUPAC Traditional name: cyclooctanone
• Synonyms: Oxocyclooctane; Cyclooctanone; Cyclooctanone; 环辛酮

Database IDs

• CAS Number: 502-49-8
• EC Number: 207-940-2
• MDL Number: MFCD00001754
• Beilstein Number: 1280738
• PubChem SID: 162039401; 24857844; 24892342
• PubChem CID: 10403

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3773315
• LogD (pH = 7.4): 2.3773315
• Log P: 2.3773315
• Molar Refractivity: 37.4494 cm^3
• Polarizability: 14.80832 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 32-41 °C(lit.); 37-41°C; 37-44°C
• Boiling Point: 195-197 °C(lit.); 195-197°C; 195-197°C
• Flash Point: 163.4 °F; 72°C(161°F); 73 °C; 73°C
• Density: 0.958; 0.958 g/mL at 25 °C(lit.); 0.960

Safety Information

• Storage Warning: Corrosive
• RTECS: GX9800000
• European Hazard Symbols: Corrosive (C); Irritant (Xi)
• UN Number: UN1759
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34; 36/37/38-52/53
• Safety Statements: 26-36/37/39-45; 26-61
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H314-H318; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280-P303+P361+P353-P305+P351+P338-P310
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥95.0% (GC); 98%
• Grade: purum
• Linear Formula: C8H14(=O)

DETAILS

MP Biomedicals - 05204209

MP Biomedicals Rare Chemical collection

Sigma Aldrich - C109800

Packaging
25, 100 g in glass bottle