1-(2,2-dimethyl-2H-chromen-6-yl)ethan-1-one

• ChemBase ID: 796071
• Molecular Formular: C13H14O2
• Molecular Mass: 202.24906
• Monoisotopic Mass: 202.09937969
• SMILES: C(=O)(C)c1ccc2OC(C=Cc2c1)(C)C
• Canonical SMILES: CC(=O)c1ccc2c(c1)C=CC(O2)(C)C
• InChI: InChI=1S/C13H14O2/c1-9(14)10-4-5-12-11(8-10)6-7-13(2,3)15-12/h4-8H,1-3H3
• InChIKey: ZAJTXVHECZCXLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,2-dimethyl-2H-chromen-6-yl)ethan-1-one
• IUPAC Traditional name: 1-(2,2-dimethylchromen-6-yl)ethanone
• Synonyms: 1-(2,2-dimethyl-2H-chromen-6-yl)ethanone

Database IDs

• CAS Number: 19013-07-1

CALCULATED PROPERTIES

• Acid pKa: 16.236807
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4315166
• LogD (pH = 7.4): 2.4315166
• Log P: 2.4315166
• Molar Refractivity: 60.8542 cm^3
• Polarizability: 23.051733 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%