1-(4-pentylphenyl)propan-1-one

• ChemBase ID: 253598
• Molecular Formular: C14H20O
• Molecular Mass: 204.308
• Monoisotopic Mass: 204.15141526
• SMILES: C(=O)(c1ccc(cc1)CCCCC)CC
• Canonical SMILES: CCCCCc1ccc(cc1)C(=O)CC
• InChI: InChI=1S/C14H20O/c1-3-5-6-7-12-8-10-13(11-9-12)14(15)4-2/h8-11H,3-7H2,1-2H3
• InChIKey: GQKXWKNBTSSVEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 17713-58-5
• MDL Number: MFCD09373405
• PubChem SID: 164309508
• PubChem CID: 12052728

CALCULATED PROPERTIES

• Acid pKa: 16.811136
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.523125
• LogD (pH = 7.4): 4.523125
• Log P: 4.523125
• Molar Refractivity: 64.5329 cm^3
• Polarizability: 25.069756 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.725

Product Information

• Purity: 95%