1-(3,4-diethoxyphenyl)ethan-1-one

• ChemBase ID: 33656
• Molecular Formular: C12H16O3
• Molecular Mass: 208.25364
• Monoisotopic Mass: 208.10994437
• SMILES: c1(cc(c(cc1)OCC)OCC)C(=O)C
• Canonical SMILES: CCOc1cc(ccc1OCC)C(=O)C
• InChI: InChI=1S/C12H16O3/c1-4-14-11-7-6-10(9(3)13)8-12(11)15-5-2/h6-8H,4-5H2,1-3H3
• InChIKey: GYFUKZCPECCHTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-diethoxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-(3,4-diethoxyphenyl)ethanone
• Synonyms: 1-(3,4-Diethoxyphenyl)ethanone

Database IDs

• CAS Number: 1137-71-9
• MDL Number: MFCD00277131
• PubChem SID: 160996963
• PubChem CID: 703265

CALCULATED PROPERTIES

• Acid pKa: 16.141397
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9291667
• LogD (pH = 7.4): 1.9291667
• Log P: 1.9291667
• Molar Refractivity: 58.8844 cm^3
• Polarizability: 22.780748 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49 - 51°C
• Hydrophobicity(logP): 2.537

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%