1-(3,4-dimethoxyphenyl)butan-2-one

• ChemBase ID: 244967
• Molecular Formular: C12H16O3
• Molecular Mass: 208.25364
• Monoisotopic Mass: 208.10994437
• SMILES: c1(c(ccc(c1)CC(=O)CC)OC)OC
• Canonical SMILES: CCC(=O)Cc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C12H16O3/c1-4-10(13)7-9-5-6-11(14-2)12(8-9)15-3/h5-6,8H,4,7H2,1-3H3
• InChIKey: PGBQLBXSVSRQPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dimethoxyphenyl)butan-2-one
• IUPAC Traditional name: 1-(3,4-dimethoxyphenyl)butan-2-one
• Synonyms: 1-(3,4-dimethoxyphenyl)butan-2-one

Database IDs

• MDL Number: MFCD00027022
• PubChem SID: 164300877
• PubChem CID: 254291

CALCULATED PROPERTIES

• Acid pKa: 15.355129
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.325813
• LogD (pH = 7.4): 2.325813
• Log P: 2.325813
• Molar Refractivity: 58.47 cm^3
• Polarizability: 22.799385 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.617

Product Information

• Purity: 95%