1-[4-(butan-2-yl)phenyl]ethan-1-one

• ChemBase ID: 27424
• Molecular Formular: C12H16O
• Molecular Mass: 176.25484
• Monoisotopic Mass: 176.12011513
• SMILES: c1(C(=O)C)ccc(cc1)C(CC)C
• Canonical SMILES: CCC(c1ccc(cc1)C(=O)C)C
• InChI: InChI=1S/C12H16O/c1-4-9(2)11-5-7-12(8-6-11)10(3)13/h5-9H,4H2,1-3H3
• InChIKey: WSUFWNZZLUXQOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(butan-2-yl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[4-(sec-butyl)phenyl]ethanone
• Synonyms: 1-(4-sec-Butylphenyl)ethanone

Database IDs

• CAS Number: 7645-81-0
• MDL Number: MFCD02244481
• PubChem SID: 160990731
• PubChem CID: 4999703

CALCULATED PROPERTIES

• Acid pKa: 16.21219
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2204711
• LogD (pH = 7.4): 3.2204711
• Log P: 3.2204711
• Molar Refractivity: 55.2526 cm^3
• Polarizability: 21.376038 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