1-(3-methoxyphenyl)-2-(oxolan-2-yl)ethan-1-one

• ChemBase ID: 235322
• Molecular Formular: C13H16O3
• Molecular Mass: 220.26434
• Monoisotopic Mass: 220.10994437
• SMILES: C(=O)(CC1OCCC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C(=O)CC1CCCO1
• InChI: InChI=1S/C13H16O3/c1-15-11-5-2-4-10(8-11)13(14)9-12-6-3-7-16-12/h2,4-5,8,12H,3,6-7,9H2,1H3
• InChIKey: OPFDDZKNQFJRIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methoxyphenyl)-2-(oxolan-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(3-methoxyphenyl)-2-(oxolan-2-yl)ethanone
• Synonyms: 1-(3-methoxyphenyl)-2-(oxolan-2-yl)ethan-1-one

Database IDs

• MDL Number: MFCD12153339
• PubChem SID: 164291232
• PubChem CID: 60798652

CALCULATED PROPERTIES

• Acid pKa: 14.956585
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9016778
• LogD (pH = 7.4): 1.9016778
• Log P: 1.9016778
• Molar Refractivity: 61.288 cm^3
• Polarizability: 23.909912 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.276

Product Information

• Purity: 95%