cyclooctane

• ChemBase ID: 126808
• Molecular Formular: C8H16
• Molecular Mass: 112.21264
• Monoisotopic Mass: 112.12520051
• SMILES: C1CCCCCCC1
• Canonical SMILES: C1CCCCCCC1
• InChI: InChI=1S/C8H16/c1-2-4-6-8-7-5-3-1/h1-8H2
• InChIKey: WJTCGQSWYFHTAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclooctane
• IUPAC Traditional name: cyclooctane
• Synonyms: Cyclooctane; Cyclooctane; 环辛烷

Database IDs

• CAS Number: 292-64-8
• EC Number: 206-031-8
• MDL Number: MFCD00004162
• Beilstein Number: 1900349
• PubChem SID: 24892341; 24857827; 162221135; 24857829
• PubChem CID: 9266
• CHEMBL: 452651
• Chemspider ID: 8909
• Wikipedia Title: Cyclooctane

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.5565493
• LogD (pH = 7.4): 3.5565493
• Log P: 3.5565493
• Molar Refractivity: 36.808 cm^3
• Polarizability: 14.776336 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 7.90 mg/L in water
• Melting Point: 10-13 °C(lit.); 12-14°C; 14.59 °C
• Boiling Point: 149 °C; 150-152°C; 151 °C/740 mmHg(lit.)
• Flash Point: 28 °C; 28°C(82°F); 82.4 °F
• Density: 0.834 g/cm^3; 0.834 g/mL at 25 °C(lit.); 0.835
• Refractive Index: 1.4580; n20/D 1.458; n20/D 1.458(lit.)
• Vapor Pressure: 16 mmHg ( 37.7 °C)

Safety Information

• UN Number: 3295; UN3295
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10
• Safety Statements: 16; 16-29-33
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H226; H304-H226
• GHS Precautionary statements: P210-P241-P301+P310-P303+P361+P353-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3295 3/PG 3

Product Information

• Purity: ≥99%; ≥99.0% (GC); ≥99.5% (GC); 99+%
• Grade: analytical standard; purum
• Shelf Life: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C8H16

DETAILS

Sigma Aldrich - C109401

Packaging
100, 500 mL in glass bottle