1-(4-butylphenyl)propan-1-one

• ChemBase ID: 27475
• Molecular Formular: C13H18O
• Molecular Mass: 190.28142
• Monoisotopic Mass: 190.1357652
• SMILES: C(=O)(c1ccc(cc1)CCCC)CC
• Canonical SMILES: CCCCc1ccc(cc1)C(=O)CC
• InChI: InChI=1S/C13H18O/c1-3-5-6-11-7-9-12(10-8-11)13(14)4-2/h7-10H,3-6H2,1-2H3
• InChIKey: HLYLZPUXULIVQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-butylphenyl)propan-1-one
• IUPAC Traditional name: 1-(4-butylphenyl)propan-1-one
• Synonyms: 1-(4-Butylphenyl)propan-1-one

Database IDs

• MDL Number: MFCD09971929
• PubChem SID: 160990782
• PubChem CID: 13096412

CALCULATED PROPERTIES

• Acid pKa: 16.81115
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.0785565
• LogD (pH = 7.4): 4.0785565
• Log P: 4.0785565
• Molar Refractivity: 59.9319 cm^3
• Polarizability: 23.223185 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false