1-(3,5-diethoxyphenyl)ethan-1-one

• ChemBase ID: 152914
• Molecular Formular: C12H16O3
• Molecular Mass: 208.25364
• Monoisotopic Mass: 208.10994437
• SMILES: CCOc1cc(cc(c1)OCC)C(=O)C
• Canonical SMILES: CCOc1cc(OCC)cc(c1)C(=O)C
• InChI: InChI=1S/C12H16O3/c1-4-14-11-6-10(9(3)13)7-12(8-11)15-5-2/h6-8H,4-5H2,1-3H3
• InChIKey: KEJDYKMTNWEIAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,5-diethoxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-(3,5-diethoxyphenyl)ethanone
• Synonyms: 3′,5′-Diethoxyacetophenone; 3′,5′-二乙氧基苯乙酮

Database IDs

• CAS Number: 103604-53-1
• MDL Number: MFCD02258864
• PubChem SID: 162247057; 24880740
• PubChem CID: 4351135

CALCULATED PROPERTIES

• Acid pKa: 15.8096
• 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: 22.779854 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64-67 °C(lit.)

Safety Information

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

Product Information

• Purity: 99%
• Linear Formula: CH3COC6H5(OC2H5)2

DETAILS

Sigma Aldrich - 574546

Packaging
5 g in glass bottle