1-(4-methoxyphenyl)-4-methylpentan-1-one

• ChemBase ID: 269957
• Molecular Formular: C13H18O2
• Molecular Mass: 206.28082
• Monoisotopic Mass: 206.13067982
• SMILES: C(=O)(c1ccc(cc1)OC)CCC(C)C
• Canonical SMILES: COc1ccc(cc1)C(=O)CCC(C)C
• InChI: InChI=1S/C13H18O2/c1-10(2)4-9-13(14)11-5-7-12(15-3)8-6-11/h5-8,10H,4,9H2,1-3H3
• InChIKey: PJJALKPADMQRBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxyphenyl)-4-methylpentan-1-one
• IUPAC Traditional name: 1-(4-methoxyphenyl)-4-methylpentan-1-one
• Synonyms: 1-(4-methoxyphenyl)-4-methylpentan-1-one

Database IDs

• MDL Number: MFCD11210675
• PubChem SID: 164325867
• PubChem CID: 11287216

CALCULATED PROPERTIES

• Acid pKa: 17.222609
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2499144
• LogD (pH = 7.4): 3.2499144
• Log P: 3.2499144
• Molar Refractivity: 61.3015 cm^3
• Polarizability: 23.95015 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.787

Product Information

• Purity: 95%