1-(3,4-dimethoxyphenyl)propan-1-one

• ChemBase ID: 119127
• Molecular Formular: C11H14O3
• Molecular Mass: 194.22706
• Monoisotopic Mass: 194.09429431
• SMILES: c1(cc(c(cc1)OC)OC)C(=O)CC
• Canonical SMILES: CCC(=O)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C11H14O3/c1-4-9(12)8-5-6-10(13-2)11(7-8)14-3/h5-7H,4H2,1-3H3
• InChIKey: SBMSBQOMJGZBRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dimethoxyphenyl)propan-1-one
• IUPAC Traditional name: 1-(3,4-dimethoxyphenyl)propan-1-one
• Synonyms: 1-(3,4-dimethoxyphenyl)propan-1-one; 1-(3,4-Dimethoxy-phenyl)-propan-1-one

Database IDs

• CAS Number: 1835-04-7
• MDL Number: MFCD00482089
• PubChem SID: 162107325
• PubChem CID: 15781

CALCULATED PROPERTIES

• Acid pKa: 16.732483
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9160867
• LogD (pH = 7.4): 1.9160867
• Log P: 1.9160867
• Molar Refractivity: 54.0141 cm^3
• Polarizability: 20.941338 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61 - 63°C
• Hydrophobicity(logP): 2.008

Product Information

• Purity: 95%
• Classification: Genuine Natural Compounds