1-(2,5-diethoxyphenyl)ethan-1-one

• ChemBase ID: 152915
• Molecular Formular: C12H16O3
• Molecular Mass: 208.25364
• Monoisotopic Mass: 208.10994437
• SMILES: CCOc1ccc(c(c1)C(=O)C)OCC
• Canonical SMILES: CCOc1ccc(c(c1)C(=O)C)OCC
• InChI: InChI=1S/C12H16O3/c1-4-14-10-6-7-12(15-5-2)11(8-10)9(3)13/h6-8H,4-5H2,1-3H3
• InChIKey: IFLFTVAARGTQDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,5-diethoxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-(2,5-diethoxyphenyl)ethanone
• Synonyms: 2′,5′-Diethoxyacetophenone; 1-(2,5-diethoxyphenyl)ethan-1-one; 2′,5′-二乙氧基苯乙酮

Database IDs

• CAS Number: 112434-80-7
• MDL Number: MFCD04039932
• PubChem SID: 24880739; 162247058
• PubChem CID: 4075332

CALCULATED PROPERTIES

• Acid pKa: 15.459775
• 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: 22.78088 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 40-44 °C(lit.)
• Hydrophobicity(logP): 2.887

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 97%
• Linear Formula: CH3COC6H5(OC2H5)2

DETAILS

Sigma Aldrich - 574538

Packaging
5 g in glass bottle