4-butyl-7-hydroxy-8-methyl-2H-chromen-2-one

• ChemBase ID: 59818
• Molecular Formular: C14H16O3
• Molecular Mass: 232.27504
• Monoisotopic Mass: 232.10994437
• SMILES: c12c(c(cc(=O)o1)CCCC)ccc(c2C)O
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2C)O
• InChI: InChI=1S/C14H16O3/c1-3-4-5-10-8-13(16)17-14-9(2)12(15)7-6-11(10)14/h6-8,15H,3-5H2,1-2H3
• InChIKey: MDWSJIOFAJKBJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-butyl-7-hydroxy-8-methyl-2H-chromen-2-one
• IUPAC Traditional name: 4-butyl-7-hydroxy-8-methylchromen-2-one
• Synonyms: 4-Butyl-7-hydroxy-8-methyl-2H-chromen-2-one

Database IDs

• MDL Number: MFCD02331298
• PubChem SID: 162064581
• PubChem CID: 5322321

CALCULATED PROPERTIES

• Acid pKa: 8.235844
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6255238
• LogD (pH = 7.4): 3.567528
• Log P: 3.6263163
• Molar Refractivity: 66.6557 cm^3
• Polarizability: 25.431217 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