4-butyl-7-hydroxy-2H-chromen-2-one

• ChemBase ID: 59761
• Molecular Formular: C13H14O3
• Molecular Mass: 218.24846
• Monoisotopic Mass: 218.09429431
• SMILES: c12oc(=O)cc(c1ccc(c2)O)CCCC
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2)O
• InChI: InChI=1S/C13H14O3/c1-2-3-4-9-7-13(15)16-12-8-10(14)5-6-11(9)12/h5-8,14H,2-4H2,1H3
• InChIKey: BPCUVPFNRWFFIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-butyl-7-hydroxy-2H-chromen-2-one
• IUPAC Traditional name: 4-butyl-7-hydroxychromen-2-one
• Synonyms: 4-Butyl-7-hydroxy-2H-chromen-2-one

Database IDs

• CAS Number: 342894-11-5
• MDL Number: MFCD02222110
• PubChem SID: 162064524
• PubChem CID: 5661014

CALCULATED PROPERTIES

• Acid pKa: 7.7899694
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.110687
• LogD (pH = 7.4): 2.9655874
• Log P: 3.112895
• Molar Refractivity: 61.6145 cm^3
• Polarizability: 23.665298 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false