7-hydroxy-4,8-dimethyl-2H-chromen-2-one

• ChemBase ID: 59811
• Molecular Formular: C11H10O3
• Molecular Mass: 190.1953
• Monoisotopic Mass: 190.06299418
• SMILES: c12c(c(cc(=O)o1)C)ccc(c2C)O
• Canonical SMILES: O=c1cc(C)c2c(o1)c(C)c(cc2)O
• InChI: InChI=1S/C11H10O3/c1-6-5-10(13)14-11-7(2)9(12)4-3-8(6)11/h3-5,12H,1-2H3
• InChIKey: MVMMGVPSTRNMSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-4,8-dimethyl-2H-chromen-2-one
• IUPAC Traditional name: 7-hydroxy-4,8-dimethylchromen-2-one
• Synonyms: 7-Hydroxy-4,8-dimethyl-2H-chromen-2-one

Database IDs

• CAS Number: 4115-76-8
• MDL Number: MFCD00024084
• PubChem SID: 162064574
• PubChem CID: 5356597

CALCULATED PROPERTIES

• Acid pKa: 8.245937
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.291836
• LogD (pH = 7.4): 2.2350852
• Log P: 2.2926104
• Molar Refractivity: 52.8527 cm^3
• Polarizability: 19.912973 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 253 - 255°C
• Hydrophobicity(logP): 2.571

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%