4-(3-ethoxy-4-hydroxyphenyl)butan-2-one

• ChemBase ID: 268707
• Molecular Formular: C12H16O3
• Molecular Mass: 208.25364
• Monoisotopic Mass: 208.10994437
• SMILES: c1(c(ccc(c1)CCC(=O)C)O)OCC
• Canonical SMILES: CCOc1cc(CCC(=O)C)ccc1O
• InChI: InChI=1S/C12H16O3/c1-3-15-12-8-10(5-4-9(2)13)6-7-11(12)14/h6-8,14H,3-5H2,1-2H3
• InChIKey: MXLOKFOWFPJWCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-ethoxy-4-hydroxyphenyl)butan-2-one
• IUPAC Traditional name: 4-(3-ethoxy-4-hydroxyphenyl)butan-2-one
• Synonyms: 4-(3-ethoxy-4-hydroxyphenyl)butan-2-one

Database IDs

• MDL Number: MFCD16990622
• PubChem SID: 164324617
• PubChem CID: 45094126

CALCULATED PROPERTIES

• Acid pKa: 9.932798
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2807438
• LogD (pH = 7.4): 2.2794964
• Log P: 2.2807596
• Molar Refractivity: 58.7104 cm^3
• Polarizability: 22.728928 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.6

Product Information

• Purity: 95%