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

• ChemBase ID: 264313
• Molecular Formular: C13H18O3
• Molecular Mass: 222.28022
• Monoisotopic Mass: 222.12559444
• SMILES: c1(cc(c(cc1)OCC)OCC)C(=O)CC
• Canonical SMILES: CCOc1cc(ccc1OCC)C(=O)CC
• InChI: InChI=1S/C13H18O3/c1-4-11(14)10-7-8-12(15-5-2)13(9-10)16-6-3/h7-9H,4-6H2,1-3H3
• InChIKey: NWTLGUHMGAXWQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-diethoxyphenyl)propan-1-one
• IUPAC Traditional name: 1-(3,4-diethoxyphenyl)propan-1-one
• Synonyms: 1-(3,4-diethoxyphenyl)propan-1-one

Database IDs

• MDL Number: MFCD00508364
• PubChem SID: 164320223
• PubChem CID: 21430094

CALCULATED PROPERTIES

• Acid pKa: 16.728352
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6297026
• LogD (pH = 7.4): 2.6297026
• Log P: 2.6297026
• Molar Refractivity: 63.5113 cm^3
• Polarizability: 24.62112 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 39 - 41°C
• Hydrophobicity(logP): 3.066

Product Information

• Purity: 95%