1-(3-methylphenoxy)propan-2-one

• ChemBase ID: 810709
• Molecular Formular: C10H12O2
• Molecular Mass: 164.20108
• Monoisotopic Mass: 164.08372962
• SMILES: C(C(=O)C)Oc1cc(ccc1)C
• Canonical SMILES: CC(=O)COc1cccc(c1)C
• InChI: InChI=1S/C10H12O2/c1-8-4-3-5-10(6-8)12-7-9(2)11/h3-6H,7H2,1-2H3
• InChIKey: CMZUPPWOTAZLEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methylphenoxy)propan-2-one
• IUPAC Traditional name: 1-(3-methylphenoxy)propan-2-one
• Synonyms: 1-(3-METHYLPHENOXY)-2-PROPANONE

Database IDs

• CAS Number: 6437-48-5

CALCULATED PROPERTIES

• Acid pKa: 18.274904
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1366048
• LogD (pH = 7.4): 2.1366048
• Log P: 2.1366048
• Molar Refractivity: 47.1981 cm^3
• Polarizability: 18.36386 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%