1-(2,5-dimethoxyphenyl)propan-1-one

• ChemBase ID: 797217
• Molecular Formular: C11H14O3
• Molecular Mass: 194.22706
• Monoisotopic Mass: 194.09429431
• SMILES: C(=O)(CC)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)CC)OC
• InChI: InChI=1S/C11H14O3/c1-4-10(12)9-7-8(13-2)5-6-11(9)14-3/h5-7H,4H2,1-3H3
• InChIKey: DKVCHMQHUMLKPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,5-dimethoxyphenyl)propan-1-one
• IUPAC Traditional name: 1-(2,5-dimethoxyphenyl)propan-1-one
• Synonyms: 1-(2,5-DiMethoxyphenyl)propan-1-one

Database IDs

• CAS Number: 5803-30-5

CALCULATED PROPERTIES

• Acid pKa: 16.052732
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9160867
• LogD (pH = 7.4): 1.9160867
• Log P: 1.9160867
• Molar Refractivity: 54.0141 cm^3
• Polarizability: 20.94147 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%