ethyl 2-cyano-3-oxobutanoate

• ChemBase ID: 111947
• Molecular Formular: C7H9NO3
• Molecular Mass: 155.15126
• Monoisotopic Mass: 155.05824315
• SMILES: CCOC(=O)C(C#N)C(=O)C
• Canonical SMILES: CCOC(=O)C(C(=O)C)C#N
• InChI: InChI=1S/C7H9NO3/c1-3-11-7(10)6(4-8)5(2)9/h6H,3H2,1-2H3
• InChIKey: NWOKVFOTWMZMHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-cyano-3-oxobutanoate
• IUPAC Traditional name: ethyl 2-cyanoacetoacetate
• Synonyms: ETHYL-α-CYANOACETOACETATE; Ethyl 2-acetylcyanoacetate; Ethyl 2-cyanoacetoacetate; 2-氰基乙酰乙酸乙酯

Database IDs

• CAS Number: 634-55-9
• MDL Number: MFCD00043487
• PubChem SID: 162096883
• PubChem CID: 136455

CALCULATED PROPERTIES

• Acid pKa: 7.1853633
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.5184049
• LogD (pH = 7.4): 0.11393312
• Log P: 0.293838
• Molar Refractivity: 37.3276 cm^3
• Polarizability: 14.404384 Å^3
• Polar Surface Area: 67.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Liquid

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: UN3276
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 23/24/25
• Safety Statements: 4-9-20-27-36/37/39-45-60
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H311-H331
• GHS Precautionary statements: P261-P301+P310-P361-P302+P352-P405-P501A