1-[4-(propan-2-yloxy)phenyl]ethan-1-one

• ChemBase ID: 27452
• Molecular Formular: C11H14O2
• Molecular Mass: 178.22766
• Monoisotopic Mass: 178.09937969
• SMILES: C(=O)(c1ccc(OC(C)C)cc1)C
• Canonical SMILES: CC(Oc1ccc(cc1)C(=O)C)C
• InChI: InChI=1S/C11H14O2/c1-8(2)13-11-6-4-10(5-7-11)9(3)12/h4-8H,1-3H3
• InChIKey: YTKFPAFKJWBAFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(propan-2-yloxy)phenyl]ethan-1-one
• IUPAC Traditional name: 1-(4-isopropoxyphenyl)ethanone
• Synonyms: 1-(4-Isopropoxyphenyl)ethanone; 1-[4-(propan-2-yloxy)phenyl]ethan-1-one

Database IDs

• CAS Number: 4074-51-5
• MDL Number: MFCD02254121
• PubChem SID: 160990759
• PubChem CID: 734008

CALCULATED PROPERTIES

• Acid pKa: 16.273218
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.146605
• LogD (pH = 7.4): 2.146605
• Log P: 2.146605
• Molar Refractivity: 52.0914 cm^3
• Polarizability: 20.262037 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.639

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%