1-[4-(2-methylpropoxy)phenyl]propan-1-one

• ChemBase ID: 27493
• Molecular Formular: C13H18O2
• Molecular Mass: 206.28082
• Monoisotopic Mass: 206.13067982
• SMILES: C(=O)(c1ccc(OCC(C)C)cc1)CC
• Canonical SMILES: CCC(=O)c1ccc(cc1)OCC(C)C
• InChI: InChI=1S/C13H18O2/c1-4-13(14)11-5-7-12(8-6-11)15-9-10(2)3/h5-8,10H,4,9H2,1-3H3
• InChIKey: WOMFDTNCXZUJPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2-methylpropoxy)phenyl]propan-1-one
• IUPAC Traditional name: 1-[4-(2-methylpropoxy)phenyl]propan-1-one
• Synonyms: 1-(4-Isobutoxyphenyl)propan-1-one

Database IDs

• CAS Number: 354539-62-1
• MDL Number: MFCD02176134
• PubChem SID: 160990800
• PubChem CID: 831469

CALCULATED PROPERTIES

• Acid pKa: 16.862709
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.318061
• LogD (pH = 7.4): 3.318061
• Log P: 3.318061
• Molar Refractivity: 61.2951 cm^3
• Polarizability: 23.949982 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false