7-hydroxy-2,2,5-trimethyl-3,4-dihydro-2H-1-benzopyran-4-one

• ChemBase ID: 74117
• Molecular Formular: C12H14O3
• Molecular Mass: 206.23776
• Monoisotopic Mass: 206.09429431
• SMILES: O1C(CC(=O)c2c1cc(cc2C)O)(C)C
• Canonical SMILES: Oc1cc2OC(C)(C)CC(=O)c2c(c1)C
• InChI: InChI=1S/C12H14O3/c1-7-4-8(13)5-10-11(7)9(14)6-12(2,3)15-10/h4-5,13H,6H2,1-3H3
• InChIKey: RDRXIUHZBNIYAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-2,2,5-trimethyl-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: 7-hydroxy-2,2,5-trimethyl-3H-1-benzopyran-4-one
• Synonyms: 2,3-Dihydro-7-hydroxy-2,2,5-trimethyl-4H-chromen-4-one; 2,3-Dihydro-7-hydroxy-2,2,5-trimethyl-4H-1-benzopyran-4-one; 7-Hydroxy-4-oxo-2,2,5-trimethylchroman; 7-Hydroxy-2,2,5-trimethylchroman-4-one

Database IDs

• CAS Number: 20052-60-2
• MDL Number: MFCD01313011
• PubChem SID: 162039036
• PubChem CID: 2727964

CALCULATED PROPERTIES

• Acid pKa: 7.922727
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.216945
• LogD (pH = 7.4): 2.1054773
• Log P: 2.2185717
• Molar Refractivity: 57.1434 cm^3
• Polarizability: 21.910206 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189-191°C

Safety Information

• Storage Warning: Irritant