2-ethyl-2-methyl-3,4-dihydro-2H-1-benzopyran-4-one

• ChemBase ID: 801018
• Molecular Formular: C12H14O2
• Molecular Mass: 190.23836
• Monoisotopic Mass: 190.09937969
• SMILES: C1C(Oc2ccccc2C1=O)(C)CC
• Canonical SMILES: CCC1(C)CC(=O)c2c(O1)cccc2
• InChI: InChI=1S/C12H14O2/c1-3-12(2)8-10(13)9-6-4-5-7-11(9)14-12/h4-7H,3,8H2,1-2H3
• InChIKey: AHDRYPLIXFKNSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-2-methyl-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: 2-ethyl-2-methyl-3H-1-benzopyran-4-one
• Synonyms: 2-Ethyl-2-methyl-chroman-4-one

Database IDs

• CAS Number: 73509-12-3

CALCULATED PROPERTIES

• Acid pKa: 14.853104
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5312378
• LogD (pH = 7.4): 2.5312378
• Log P: 2.5312378
• Molar Refractivity: 54.6453 cm^3
• Polarizability: 21.375904 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%