7-[(3-oxobutan-2-yl)oxy]-2H-chromen-2-one

• ChemBase ID: 59646
• Molecular Formular: C13H12O4
• Molecular Mass: 232.23198
• Monoisotopic Mass: 232.07355886
• SMILES: o1c2cc(OC(C(=O)C)C)ccc2ccc1=O
• Canonical SMILES: CC(=O)C(Oc1ccc2c(c1)oc(=O)cc2)C
• InChI: InChI=1S/C13H12O4/c1-8(14)9(2)16-11-5-3-10-4-6-13(15)17-12(10)7-11/h3-7,9H,1-2H3
• InChIKey: UHCVPUSBZDLSQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(3-oxobutan-2-yl)oxy]-2H-chromen-2-one
• IUPAC Traditional name: 7-[(3-oxobutan-2-yl)oxy]chromen-2-one
• Synonyms: 7-(1-Methyl-2-oxopropoxy)-2H-chromen-2-one

Database IDs

• CAS Number: 156006-08-5
• MDL Number: MFCD02079575
• PubChem SID: 162064409
• PubChem CID: 2888780

CALCULATED PROPERTIES

• Acid pKa: 18.155685
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0020614
• LogD (pH = 7.4): 2.0020614
• Log P: 2.0020614
• Molar Refractivity: 62.1414 cm^3
• Polarizability: 23.82894 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false