1-(4-propylphenyl)propan-1-one

• ChemBase ID: 27473
• Molecular Formular: C12H16O
• Molecular Mass: 176.25484
• Monoisotopic Mass: 176.12011513
• SMILES: C(=O)(c1ccc(cc1)CCC)CC
• Canonical SMILES: CCCc1ccc(cc1)C(=O)CC
• InChI: InChI=1S/C12H16O/c1-3-5-10-6-8-11(9-7-10)12(13)4-2/h6-9H,3-5H2,1-2H3
• InChIKey: FDSYYILHBJMPTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-propylphenyl)propan-1-one
• IUPAC Traditional name: 1-(4-propylphenyl)propan-1-one
• Synonyms: 1-(4-Propylphenyl)propan-1-one

Database IDs

• CAS Number: 56147-30-9
• MDL Number: MFCD01993684
• PubChem SID: 160990780
• PubChem CID: 3770251

CALCULATED PROPERTIES

• Acid pKa: 16.81153
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.633988
• LogD (pH = 7.4): 3.633988
• Log P: 3.633988
• Molar Refractivity: 55.3309 cm^3
• Polarizability: 21.376705 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false