2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-one

• ChemBase ID: 277812
• Molecular Formular: C11H12O2
• Molecular Mass: 176.21178
• Monoisotopic Mass: 176.08372962
• SMILES: C1(=O)c2c(OC(C1)(C)C)cccc2
• Canonical SMILES: O=C1CC(C)(C)Oc2c1cccc2
• InChI: InChI=1S/C11H12O2/c1-11(2)7-9(12)8-5-3-4-6-10(8)13-11/h3-6H,7H2,1-2H3
• InChIKey: DUTNTKTZIQAPGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: 2,2-dimethyl-3H-1-benzopyran-4-one
• Synonyms: 2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-one; 2,2-Dimethyl-chroman-4-one

Database IDs

• CAS Number: 3780-33-4
• MDL Number: MFCD07369943
• PubChem SID: 164333722
• PubChem CID: 7454290

CALCULATED PROPERTIES

• Acid pKa: 15.002563
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0087156
• LogD (pH = 7.4): 2.0087154
• Log P: 2.0087156
• Molar Refractivity: 50.1213 cm^3
• Polarizability: 19.533354 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87 - 89°C
• Hydrophobicity(logP): 2.755

Product Information

• Purity: 95%; 97%