1-(4-propoxyphenyl)propan-1-one

• ChemBase ID: 27490
• Molecular Formular: C12H16O2
• Molecular Mass: 192.25424
• Monoisotopic Mass: 192.11502975
• SMILES: C(=O)(c1ccc(cc1)OCCC)CC
• Canonical SMILES: CCCOc1ccc(cc1)C(=O)CC
• InChI: InChI=1S/C12H16O2/c1-3-9-14-11-7-5-10(6-8-11)12(13)4-2/h5-8H,3-4,9H2,1-2H3
• InChIKey: WRMLGNJEOPKSSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-propoxyphenyl)propan-1-one
• IUPAC Traditional name: 1-(4-propoxyphenyl)propan-1-one
• Synonyms: 1-(4-Propoxyphenyl)propan-1-one

Database IDs

• MDL Number: MFCD01694976
• PubChem SID: 160990797
• PubChem CID: 201267

CALCULATED PROPERTIES

• Acid pKa: 16.86301
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9530883
• LogD (pH = 7.4): 2.9530883
• Log P: 2.9530883
• Molar Refractivity: 56.8235 cm^3
• Polarizability: 22.105766 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false