6-propoxy-3,4-dihydro-2H-1-benzopyran-4-one

• ChemBase ID: 262926
• Molecular Formular: C12H14O3
• Molecular Mass: 206.23776
• Monoisotopic Mass: 206.09429431
• SMILES: c12C(=O)CCOc1ccc(c2)OCCC
• Canonical SMILES: CCCOc1ccc2c(c1)C(=O)CCO2
• InChI: InChI=1S/C12H14O3/c1-2-6-14-9-3-4-12-10(8-9)11(13)5-7-15-12/h3-4,8H,2,5-7H2,1H3
• InChIKey: JUUODWWOWQQSAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-propoxy-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: 6-propoxy-2,3-dihydro-1-benzopyran-4-one
• Synonyms: 6-propoxy-3,4-dihydro-2H-1-benzopyran-4-one

Database IDs

• MDL Number: MFCD11207548
• PubChem SID: 164318836
• PubChem CID: 13601221

CALCULATED PROPERTIES

• Acid pKa: 14.247701
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.033223
• LogD (pH = 7.4): 2.033223
• Log P: 2.033223
• Molar Refractivity: 56.8001 cm^3
• Polarizability: 22.05556 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.803

Product Information

• Purity: 95%