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

• ChemBase ID: 27474
• Molecular Formular: C12H16O
• Molecular Mass: 176.25484
• Monoisotopic Mass: 176.12011513
• SMILES: c1(C(=O)CC)ccc(cc1)C(C)C
• Canonical SMILES: CCC(=O)c1ccc(cc1)C(C)C
• InChI: InChI=1S/C12H16O/c1-4-12(13)11-7-5-10(6-8-11)9(2)3/h5-9H,4H2,1-3H3
• InChIKey: HUQTUHKXMAKTEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(propan-2-yl)phenyl]propan-1-one
• IUPAC Traditional name: 1-(4-isopropylphenyl)propan-1-one
• Synonyms: 1-(4-Isopropylphenyl)propan-1-one

Database IDs

• CAS Number: 27465-52-7
• MDL Number: MFCD01095865
• PubChem SID: 160990781
• PubChem CID: 3773435

CALCULATED PROPERTIES

• Acid pKa: 16.803078
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4764383
• LogD (pH = 7.4): 3.4764383
• Log P: 3.4764383
• Molar Refractivity: 55.2785 cm^3
• Polarizability: 21.376028 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false