1-(2-methylphenyl)propan-1-one

• ChemBase ID: 78192
• Molecular Formular: C10H12O
• Molecular Mass: 148.20168
• Monoisotopic Mass: 148.088815
• SMILES: O=C(c1c(cccc1)C)CC
• Canonical SMILES: CCC(=O)c1ccccc1C
• InChI: InChI=1S/C10H12O/c1-3-10(11)9-7-5-4-6-8(9)2/h4-7H,3H2,1-2H3
• InChIKey: VQHKICGSBBPFFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylphenyl)propan-1-one
• IUPAC Traditional name: 1-(2-methylphenyl)propan-1-one
• Synonyms: 1-(2-Methylphenyl)propan-1-one; 2-(Ethylcarbonyl)toluene; 2'-Methylpropiophenone 98%

Database IDs

• CAS Number: 2040-14-4
• PubChem SID: 162043003
• PubChem CID: 264809

CALCULATED PROPERTIES

• Acid pKa: 16.79066
• 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: 17.685919 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant