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

• ChemBase ID: 27471
• Molecular Formular: C11H14O
• Molecular Mass: 162.22826
• Monoisotopic Mass: 162.10446507
• SMILES: c1(C(=O)CC)c(ccc(c1)C)C
• Canonical SMILES: CCC(=O)c1cc(C)ccc1C
• InChI: InChI=1S/C11H14O/c1-4-11(12)10-7-8(2)5-6-9(10)3/h5-7H,4H2,1-3H3
• InChIKey: MWTJJAYEJFLROK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 35031-52-8
• MDL Number: MFCD00048614
• PubChem SID: 160990778
• PubChem CID: 3614648

CALCULATED PROPERTIES

• Acid pKa: 16.809517
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.258272
• LogD (pH = 7.4): 3.258272
• Log P: 3.258272
• Molar Refractivity: 51.1701 cm^3
• Polarizability: 19.451817 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false