1-(2-methoxy-5-methylphenyl)propan-1-one

• ChemBase ID: 246616
• Molecular Formular: C11H14O2
• Molecular Mass: 178.22766
• Monoisotopic Mass: 178.09937969
• SMILES: c1(C(=O)CC)c(ccc(c1)C)OC
• Canonical SMILES: CCC(=O)c1cc(C)ccc1OC
• InChI: InChI=1S/C11H14O2/c1-4-10(12)9-7-8(2)5-6-11(9)13-3/h5-7H,4H2,1-3H3
• InChIKey: HXJFDGOJFTWPIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxy-5-methylphenyl)propan-1-one
• IUPAC Traditional name: 1-(2-methoxy-5-methylphenyl)propan-1-one
• Synonyms: 1-(2-methoxy-5-methylphenyl)propan-1-one

Database IDs

• MDL Number: MFCD09891209
• PubChem SID: 164302526
• PubChem CID: 12431831

CALCULATED PROPERTIES

• Acid pKa: 16.23747
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5871794
• LogD (pH = 7.4): 2.5871794
• Log P: 2.5871794
• Molar Refractivity: 52.5921 cm^3
• Polarizability: 20.186287 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.829

Product Information

• Purity: 95%