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

• ChemBase ID: 268609
• Molecular Formular: C13H18O
• Molecular Mass: 190.28142
• Monoisotopic Mass: 190.1357652
• SMILES: C(=O)(c1ccc(cc1)CCC)C(C)C
• Canonical SMILES: CCCc1ccc(cc1)C(=O)C(C)C
• InChI: InChI=1S/C13H18O/c1-4-5-11-6-8-12(9-7-11)13(14)10(2)3/h6-10H,4-5H2,1-3H3
• InChIKey: JPYAWFPFHVJXHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11205118
• PubChem SID: 164324519
• PubChem CID: 14770313

CALCULATED PROPERTIES

• Acid pKa: 17.336472
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.1769743
• LogD (pH = 7.4): 4.1769743
• Log P: 4.1769743
• Molar Refractivity: 59.9054 cm^3
• Polarizability: 23.22302 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.976

Product Information

• Purity: 95%