1-(3-propoxyphenyl)ethan-1-one

• ChemBase ID: 27469
• Molecular Formular: C11H14O2
• Molecular Mass: 178.22766
• Monoisotopic Mass: 178.09937969
• SMILES: c1(C(=O)C)cc(OCCC)ccc1
• Canonical SMILES: CCCOc1cccc(c1)C(=O)C
• InChI: InChI=1S/C11H14O2/c1-3-7-13-11-6-4-5-10(8-11)9(2)12/h4-6,8H,3,7H2,1-2H3
• InChIKey: NJVMQLXTCKOYLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-propoxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-(3-propoxyphenyl)ethanone
• Synonyms: 1-(3-Propoxyphenyl)ethanone

Database IDs

• CAS Number: 121704-77-6
• MDL Number: MFCD01922000
• PubChem SID: 160990776
• PubChem CID: 5172841

CALCULATED PROPERTIES

• Acid pKa: 15.953532
• 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: 20.262798 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