4-[4-(oxiran-2-ylmethoxy)phenyl]butan-2-one

• ChemBase ID: 234773
• Molecular Formular: C13H16O3
• Molecular Mass: 220.26434
• Monoisotopic Mass: 220.10994437
• SMILES: O1C(C1)COc1ccc(CCC(=O)C)cc1
• Canonical SMILES: CC(=O)CCc1ccc(cc1)OCC1OC1
• InChI: InChI=1S/C13H16O3/c1-10(14)2-3-11-4-6-12(7-5-11)15-8-13-9-16-13/h4-7,13H,2-3,8-9H2,1H3
• InChIKey: SEODQXPJJBNKLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(oxiran-2-ylmethoxy)phenyl]butan-2-one
• IUPAC Traditional name: 4-[4-(oxiran-2-ylmethoxy)phenyl]butan-2-one
• Synonyms: 4-[4-(oxiran-2-ylmethoxy)phenyl]butan-2-one

Database IDs

• MDL Number: MFCD06655046
• PubChem SID: 164290683
• PubChem CID: 3709816

CALCULATED PROPERTIES

• Acid pKa: 19.591543
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0687838
• LogD (pH = 7.4): 2.0687838
• Log P: 2.0687838
• Molar Refractivity: 60.7256 cm^3
• Polarizability: 23.929064 Å^3
• Polar Surface Area: 38.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.375

Product Information

• Purity: 95%