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

• ChemBase ID: 287863
• Molecular Formular: C13H16O2
• Molecular Mass: 204.26494
• Monoisotopic Mass: 204.11502975
• SMILES: O=C1CCOc2c1cccc2C(C)(C)C
• Canonical SMILES: O=C1CCOc2c1cccc2C(C)(C)C
• InChI: InChI=1S/C13H16O2/c1-13(2,3)10-6-4-5-9-11(14)7-8-15-12(9)10/h4-6H,7-8H2,1-3H3
• InChIKey: RYISAMGVJMRICQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-tert-butyl-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: 8-tert-butyl-2,3-dihydro-1-benzopyran-4-one
• Synonyms: 8-(tert-Butyl)chroman-4-one

Database IDs

• CAS Number: 23067-79-0
• MDL Number: MFCD11207561
• PubChem SID: 180673394
• PubChem CID: 43155000

CALCULATED PROPERTIES

• Acid pKa: 14.428344
• 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: 23.14009 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%