3-butanoyl-2H-chromen-2-one

• ChemBase ID: 78993
• Molecular Formular: C13H12O3
• Molecular Mass: 216.23258
• Monoisotopic Mass: 216.07864424
• SMILES: o1c(=O)c(cc2ccccc12)C(=O)CCC
• Canonical SMILES: CCCC(=O)c1cc2ccccc2oc1=O
• InChI: InChI=1S/C13H12O3/c1-2-5-11(14)10-8-9-6-3-4-7-12(9)16-13(10)15/h3-4,6-8H,2,5H2,1H3
• InChIKey: HMTUJOLTTSWOHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-butanoyl-2H-chromen-2-one
• IUPAC Traditional name: 3-butanoylchromen-2-one
• Synonyms: 3-butyryl-2H-chromen-2-one; 3-Butyrylcoumarin; 3-丁酰基香豆素

Database IDs

• CAS Number: 1846-73-7
• MDL Number: MFCD00052893
• PubChem SID: 162043756
• PubChem CID: 2774539

CALCULATED PROPERTIES

• Acid pKa: 19.609285
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8453326
• LogD (pH = 7.4): 2.8453326
• Log P: 2.8453326
• Molar Refractivity: 60.4019 cm^3
• Polarizability: 23.135195 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92-96°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98+%