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

• ChemBase ID: 27455
• Molecular Formular: C12H16O2
• Molecular Mass: 192.25424
• Monoisotopic Mass: 192.11502975
• SMILES: C(=O)(c1ccc(OCC(C)C)cc1)C
• Canonical SMILES: CC(COc1ccc(cc1)C(=O)C)C
• InChI: InChI=1S/C12H16O2/c1-9(2)8-14-12-6-4-11(5-7-12)10(3)13/h4-7,9H,8H2,1-3H3
• InChIKey: ACRYHNAGXRLMAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 24242-97-5
• MDL Number: MFCD00995652
• PubChem SID: 160990762
• PubChem CID: 2063678

CALCULATED PROPERTIES

• Acid pKa: 16.275747
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6175253
• LogD (pH = 7.4): 2.6175253
• Log P: 2.6175253
• Molar Refractivity: 56.6682 cm^3
• Polarizability: 22.10593 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.258

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: null%