2-hexylfuran

• ChemBase ID: 296290
• Molecular Formular: C10H16O
• Molecular Mass: 152.23344
• Monoisotopic Mass: 152.12011513
• SMILES: CCCCCCc1ccco1
• Canonical SMILES: CCCCCCc1ccco1
• InChI: InChI=1S/C10H16O/c1-2-3-4-5-7-10-8-6-9-11-10/h6,8-9H,2-5,7H2,1H3
• InChIKey: XBLCAKKYMZVLPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hexylfuran
• IUPAC Traditional name: 2-hexylfuran
• Synonyms: 2-n-Hexylfuran; 2-正-己基呋喃

Database IDs

• CAS Number: 3777-70-6
• EC Number: 223-235-2
• MDL Number: MFCD00053134
• PubChem SID: 180681821
• PubChem CID: 77408

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.6138496
• LogD (pH = 7.4): 3.6138496
• Log P: 3.6138496
• Molar Refractivity: 46.6491 cm^3
• Polarizability: 18.171007 Å^3
• Polar Surface Area: 13.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: X
• UN Number: UN1993
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 10-22
• Safety Statements: 36
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS06
• GHS Hazard statements: H301-H226
• GHS Precautionary statements: P210-P241-P301+P310-P303+P361+P353-P405-P501A

Product Information

• Purity: 97%