6-tert-butyl-3,4-dihydro-2H-1-benzopyran-4-one

• ChemBase ID: 263015
• Molecular Formular: C13H16O2
• Molecular Mass: 204.26494
• Monoisotopic Mass: 204.11502975
• SMILES: c12cc(C(C)(C)C)ccc2OCCC1=O
• Canonical SMILES: O=C1CCOc2c1cc(cc2)C(C)(C)C
• InChI: InChI=1S/C13H16O2/c1-13(2,3)9-4-5-12-10(8-9)11(14)6-7-15-12/h4-5,8H,6-7H2,1-3H3
• InChIKey: WIHDZXWBSWGOEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11207555
• PubChem SID: 164318925
• PubChem CID: 13953732

CALCULATED PROPERTIES

• Acid pKa: 14.41367
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.85662
• LogD (pH = 7.4): 2.85662
• Log P: 2.85662
• Molar Refractivity: 59.7302 cm^3
• Polarizability: 23.138535 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.543

Product Information

• Purity: 95%