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

• ChemBase ID: 253600
• Molecular Formular: C15H22O
• Molecular Mass: 218.33458
• Monoisotopic Mass: 218.16706532
• SMILES: C(=O)(c1ccc(cc1)CCCCC)C(C)C
• Canonical SMILES: CCCCCc1ccc(cc1)C(=O)C(C)C
• InChI: InChI=1S/C15H22O/c1-4-5-6-7-13-8-10-14(11-9-13)15(16)12(2)3/h8-12H,4-7H2,1-3H3
• InChIKey: JTUWJRNEYNBPMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1-(4-pentylphenyl)propan-1-one
• IUPAC Traditional name: 2-methyl-1-(4-pentylphenyl)propan-1-one
• Synonyms: 2-methyl-1-(4-pentylphenyl)propan-1-one

Database IDs

• MDL Number: MFCD09373407
• PubChem SID: 164309510
• PubChem CID: 14770314

CALCULATED PROPERTIES

• Acid pKa: 17.336079
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.0661116
• LogD (pH = 7.4): 5.0661116
• Log P: 5.0661116
• Molar Refractivity: 69.1074 cm^3
• Polarizability: 26.916212 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.254

Product Information

• Purity: 95%