1-(2,5-dimethylphenyl)butan-1-one

• ChemBase ID: 34676
• Molecular Formular: C12H16O
• Molecular Mass: 176.25484
• Monoisotopic Mass: 176.12011513
• SMILES: c1(C(=O)CCC)c(ccc(c1)C)C
• Canonical SMILES: CCCC(=O)c1cc(C)ccc1C
• InChI: InChI=1S/C12H16O/c1-4-5-12(13)11-8-9(2)6-7-10(11)3/h6-8H,4-5H2,1-3H3
• InChIKey: ZDQVLVGNNCOQLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,5-dimethylphenyl)butan-1-one
• IUPAC Traditional name: 1-(2,5-dimethylphenyl)butan-1-one
• Synonyms: 1-(2,5-Dimethylphenyl)butan-1-one

Database IDs

• MDL Number: MFCD06411124
• PubChem SID: 160997983
• PubChem CID: 12399446

CALCULATED PROPERTIES

• Acid pKa: 17.459791
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7028406
• LogD (pH = 7.4): 3.7028406
• Log P: 3.7028406
• Molar Refractivity: 55.7711 cm^3
• Polarizability: 21.29806 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