1-(3-methylphenyl)propan-1-one

• ChemBase ID: 109529
• Molecular Formular: C10H12O
• Molecular Mass: 148.20168
• Monoisotopic Mass: 148.088815
• SMILES: CCC(=O)c1cccc(C)c1
• Canonical SMILES: CCC(=O)c1cccc(c1)C
• InChI: InChI=1S/C10H12O/c1-3-10(11)9-6-4-5-8(2)7-9/h4-7H,3H2,1-2H3
• InChIKey: QHVNQIJBHWOZRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methylphenyl)propan-1-one
• IUPAC Traditional name: 3-methylphenyl ethyl ketone
• Synonyms: m-METHYLPROPIOPHENONE

Database IDs

• CAS Number: 51772-30-6
• PubChem SID: 162096293
• PubChem CID: 103965

CALCULATED PROPERTIES

• Acid pKa: 16.71232
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7448506
• LogD (pH = 7.4): 2.7448506
• Log P: 2.7448506
• Molar Refractivity: 46.1289 cm^3
• Polarizability: 17.685133 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05211466

MP Biomedicals Rare Chemical collection