1-(4-butoxy-3-methoxyphenyl)ethan-1-one

• ChemBase ID: 259356
• Molecular Formular: C13H18O3
• Molecular Mass: 222.28022
• Monoisotopic Mass: 222.12559444
• SMILES: c1(cc(c(cc1)OCCCC)OC)C(=O)C
• Canonical SMILES: CCCCOc1ccc(cc1OC)C(=O)C
• InChI: InChI=1S/C13H18O3/c1-4-5-8-16-12-7-6-11(10(2)14)9-13(12)15-3/h6-7,9H,4-5,8H2,1-3H3
• InChIKey: QOKHMJFNZKKYGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-butoxy-3-methoxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-(4-butoxy-3-methoxyphenyl)ethanone
• Synonyms: 1-(4-butoxy-3-methoxyphenyl)ethan-1-one

Database IDs

• MDL Number: MFCD09941756
• PubChem SID: 164315266
• PubChem CID: 24702577

CALCULATED PROPERTIES

• Acid pKa: 16.142233
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.53945
• LogD (pH = 7.4): 2.53945
• Log P: 2.53945
• Molar Refractivity: 63.2608 cm^3
• Polarizability: 24.621435 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47 - 49°C
• Hydrophobicity(logP): 2.931

Product Information

• Purity: 95%