1-(furan-2-yl)butan-1-one

• ChemBase ID: 87596
• Molecular Formular: C8H10O2
• Molecular Mass: 138.1638
• Monoisotopic Mass: 138.06807956
• SMILES: o1cccc1C(=O)CCC
• Canonical SMILES: CCCC(=O)c1ccco1
• InChI: InChI=1S/C8H10O2/c1-2-4-7(9)8-5-3-6-10-8/h3,5-6H,2,4H2,1H3
• InChIKey: GONWJZJNVDRECJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-yl)butan-1-one
• IUPAC Traditional name: 1-(furan-2-yl)butan-1-one
• Synonyms: 2-Butanoylfuran; 1-(2-Furyl)butan-1-one 97%; 1-(2-Furyl)-1-butanone; 2-Butyrylfuran; 2-丁酰呋喃

Database IDs

• CAS Number: 4208-57-5
• EC Number: None
• MDL Number: MFCD00046111
• PubChem SID: 162074636
• PubChem CID: 228588

CALCULATED PROPERTIES

• Acid pKa: 15.606484
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7362444
• LogD (pH = 7.4): 1.7362444
• Log P: 1.7362444
• Molar Refractivity: 38.0796 cm^3
• Polarizability: 14.621922 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%