1-methoxy-3-phenylpropan-2-one

• ChemBase ID: 286326
• Molecular Formular: C10H12O2
• Molecular Mass: 164.20108
• Monoisotopic Mass: 164.08372962
• SMILES: O=C(Cc1ccccc1)COC
• Canonical SMILES: COCC(=O)Cc1ccccc1
• InChI: InChI=1S/C10H12O2/c1-12-8-10(11)7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3
• InChIKey: FPCXPDHNUJIBHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methoxy-3-phenylpropan-2-one
• IUPAC Traditional name: 1-methoxy-3-phenylpropan-2-one
• Synonyms: 1-methoxy-3-phenylpropan-2-one

Database IDs

• MDL Number: MFCD11555832
• PubChem SID: 180671857
• PubChem CID: 11744971

CALCULATED PROPERTIES

• Acid pKa: 14.273854
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7664981
• LogD (pH = 7.4): 1.766498
• Log P: 1.7664981
• Molar Refractivity: 47.3701 cm^3
• Polarizability: 18.455368 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.308

Product Information

• Purity: 95%