1-(4-ethoxyphenyl)propan-1-one

• ChemBase ID: 27489
• Molecular Formular: C11H14O2
• Molecular Mass: 178.22766
• Monoisotopic Mass: 178.09937969
• SMILES: C(=O)(c1ccc(cc1)OCC)CC
• Canonical SMILES: CCOc1ccc(cc1)C(=O)CC
• InChI: InChI=1S/C11H14O2/c1-3-11(12)9-5-7-10(8-6-9)13-4-2/h5-8H,3-4H2,1-2H3
• InChIKey: XZJXCESWBMDSBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-ethoxyphenyl)propan-1-one
• IUPAC Traditional name: 1-(4-ethoxyphenyl)propan-1-one
• Synonyms: 1-(4-Ethoxyphenyl)propan-1-one

Database IDs

• CAS Number: 35031-72-2
• MDL Number: MFCD01010688
• PubChem SID: 160990796
• PubChem CID: 348840

CALCULATED PROPERTIES

• Acid pKa: 16.86331
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4305658
• LogD (pH = 7.4): 2.4305658
• Log P: 2.4305658
• Molar Refractivity: 52.2995 cm^3
• Polarizability: 20.262018 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false