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

• ChemBase ID: 308171
• Molecular Formular: C9H12O2
• Molecular Mass: 152.19038
• Monoisotopic Mass: 152.08372962
• SMILES: c1(occc1)CC(=O)CCC
• Canonical SMILES: CCCC(=O)Cc1ccco1
• InChI: InChI=1S/C9H12O2/c1-2-4-8(10)7-9-5-3-6-11-9/h3,5-6H,2,4,7H2,1H3
• InChIKey: NIVNFVHGZUNULS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-yl)pentan-2-one
• IUPAC Traditional name: 1-(furan-2-yl)pentan-2-one
• Synonyms: 1-(2-furyl)-2-pentanone

Database IDs

• CAS Number: 20907-03-3
• MDL Number: MFCD00778601

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1459708
• LogD (pH = 7.4): 2.1459694
• Log P: 2.1459708
• Molar Refractivity: 42.5355 cm^3
• Polarizability: 16.47041 Å^3
• Polar Surface Area: 30.21 Å^2