1-[2-(ethoxymethyl)-5-phenylfuran-3-yl]ethan-1-one

• ChemBase ID: 806445
• Molecular Formular: C15H16O3
• Molecular Mass: 244.28574
• Monoisotopic Mass: 244.10994437
• SMILES: C(=O)(C)c1c(oc(c1)c1ccccc1)COCC
• Canonical SMILES: CCOCc1oc(cc1C(=O)C)c1ccccc1
• InChI: InChI=1S/C15H16O3/c1-3-17-10-15-13(11(2)16)9-14(18-15)12-7-5-4-6-8-12/h4-9H,3,10H2,1-2H3
• InChIKey: NEVFBTKHLQIXTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(ethoxymethyl)-5-phenylfuran-3-yl]ethan-1-one
• IUPAC Traditional name: 1-[2-(ethoxymethyl)-5-phenylfuran-3-yl]ethanone
• Synonyms: 1-(2-(ETHOXYMETHYL)-5-PHENYLFURAN-3-YL)ETHANONE

Database IDs

• CAS Number: 281198-94-5

CALCULATED PROPERTIES

• Acid pKa: 14.986866
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3909512
• LogD (pH = 7.4): 2.3909512
• Log P: 2.3909512
• Molar Refractivity: 70.1811 cm^3
• Polarizability: 28.10772 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%