3-acetyl-8-ethoxy-2H-chromen-2-one

• ChemBase ID: 113209
• Molecular Formular: C13H12O4
• Molecular Mass: 232.23198
• Monoisotopic Mass: 232.07355886
• SMILES: c1(c(=O)oc2c(c1)cccc2OCC)C(=O)C
• Canonical SMILES: CCOc1cccc2c1oc(=O)c(c2)C(=O)C
• InChI: InChI=1S/C13H12O4/c1-3-16-11-6-4-5-9-7-10(8(2)14)13(15)17-12(9)11/h4-7H,3H2,1-2H3
• InChIKey: ZICQMZDINLBQMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetyl-8-ethoxy-2H-chromen-2-one
• IUPAC Traditional name: 3-acetyl-8-ethoxychromen-2-one
• Synonyms: 3-acetyl-8-ethoxy-2{H}-chromen-2-one

Database IDs

• MDL Number: MFCD01250455
• PubChem SID: 162097801
• PubChem CID: 3266617

CALCULATED PROPERTIES

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 18.374187
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.899365
• LogD (pH = 7.4): 1.899365
• Log P: 1.899365
• Molar Refractivity: 62.3858 cm^3
• Polarizability: 23.830528 Å^3
• Polar Surface Area: 52.6 Å^2

PROPERTIES

Physical Property

• Partition Coefficient: 2.069

Product Information

• Purity: 95+%