1-(4-propoxyphenyl)ethan-1-one

• ChemBase ID: 27453
• Molecular Formular: C11H14O2
• Molecular Mass: 178.22766
• Monoisotopic Mass: 178.09937969
• SMILES: C(=O)(c1ccc(cc1)OCCC)C
• Canonical SMILES: CCCOc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C11H14O2/c1-3-8-13-11-6-4-10(5-7-11)9(2)12/h4-7H,3,8H2,1-2H3
• InChIKey: RTYYKCQJSTZADZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 5736-86-7
• MDL Number: MFCD01922144
• PubChem SID: 160990760
• PubChem CID: 260132

CALCULATED PROPERTIES

• Acid pKa: 16.276049
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2525525
• LogD (pH = 7.4): 2.2525525
• Log P: 2.2525525
• Molar Refractivity: 52.1966 cm^3
• Polarizability: 20.262182 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.859

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%