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

• ChemBase ID: 27491
• Molecular Formular: C12H16O2
• Molecular Mass: 192.25424
• Monoisotopic Mass: 192.11502975
• SMILES: C(=O)(c1ccc(OC(C)C)cc1)CC
• Canonical SMILES: CCC(=O)c1ccc(cc1)OC(C)C
• InChI: InChI=1S/C12H16O2/c1-4-12(13)10-5-7-11(8-6-10)14-9(2)3/h5-9H,4H2,1-3H3
• InChIKey: UQVJVUWEYMWXOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 35081-48-2
• MDL Number: MFCD02176649
• PubChem SID: 160990798
• PubChem CID: 1529886

CALCULATED PROPERTIES

• Acid pKa: 16.860178
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8471408
• LogD (pH = 7.4): 2.8471408
• Log P: 2.8471408
• Molar Refractivity: 56.7183 cm^3
• Polarizability: 22.10562 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false