ethyl (2E)-2-[(benzyloxy)imino]-3-oxobutanoate

• ChemBase ID: 40757
• Molecular Formular: C13H15NO4
• Molecular Mass: 249.2625
• Monoisotopic Mass: 249.10010797
• SMILES: C(=N\OCc1ccccc1)(/C(=O)OCC)\C(=O)C
• Canonical SMILES: CCOC(=O)/C(=N/OCc1ccccc1)/C(=O)C
• InChI: InChI=1S/C13H15NO4/c1-3-17-13(16)12(10(2)15)14-18-9-11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3/b14-12+
• InChIKey: CEADWDFQIWMXQB-WYMLVPIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2E)-2-[(benzyloxy)imino]-3-oxobutanoate
• IUPAC Traditional name: ethyl (2E)-2-[(benzyloxy)imino]-3-oxobutanoate
• Synonyms: Ethyl 2-[(benzyloxy)imino]-3-oxobutanoate

Database IDs

• MDL Number: MFCD08056614
• PubChem SID: 162045520
• PubChem CID: 11128690

CALCULATED PROPERTIES

• Acid pKa: 17.224222
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2030425
• LogD (pH = 7.4): 3.2030425
• Log P: 3.2030425
• Molar Refractivity: 65.77 cm^3
• Polarizability: 25.499102 Å^3
• Polar Surface Area: 64.96 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%