8-methyl-3,4-dihydro-2H-1-benzopyran-4-one

• ChemBase ID: 262843
• Molecular Formular: C10H10O2
• Molecular Mass: 162.1852
• Monoisotopic Mass: 162.06807956
• SMILES: c12c(OCCC1=O)c(ccc2)C
• Canonical SMILES: O=C1CCOc2c1cccc2C
• InChI: InChI=1S/C10H10O2/c1-7-3-2-4-8-9(11)5-6-12-10(7)8/h2-4H,5-6H2,1H3
• InChIKey: YRHXFIRIHICKTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methyl-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: 8-methyl-2,3-dihydro-1-benzopyran-4-one
• Synonyms: 8-methyl-3,4-dihydro-2H-1-benzopyran-4-one

Database IDs

• MDL Number: MFCD09054820
• PubChem SID: 164318753
• PubChem CID: 11159489

CALCULATED PROPERTIES

• Acid pKa: 14.447078
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8249853
• LogD (pH = 7.4): 1.8249851
• Log P: 1.8249853
• Molar Refractivity: 46.1055 cm^3
• Polarizability: 17.615993 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.216

Product Information

• Purity: 95%