sodium 4-ethoxy-4-oxobut-2-en-2-olate

• ChemBase ID: 149321
• Molecular Formular: C6H9NaO3
• Molecular Mass: 152.12363
• Monoisotopic Mass: 152.04493843
• SMILES: CCOC(=O)/C=C(/C)\[O-].[Na+]
• Canonical SMILES: CCOC(=O)/C=C(/C)\[O-].[Na+]
• InChI: InChI=1S/C6H10O3.Na/c1-3-9-6(8)4-5(2)7;/h4,7H,3H2,1-2H3;/q;+1/p-1
• InChIKey: RYLPINAPVLRJBZ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 4-ethoxy-4-oxobut-2-en-2-olate
• IUPAC Traditional name: sodium 4-ethoxy-4-oxobut-2-en-2-olate
• Synonyms: Ethyl acetoacetate sodium salt; 乙酰乙酸乙酯 钠盐

Database IDs

• CAS Number: 20412-62-8
• MDL Number: MFCD00044220
• PubChem SID: 162243489; 24850049
• PubChem CID: 23669705

CALCULATED PROPERTIES

• Acid pKa: 8.348944
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.7502952
• LogD (pH = 7.4): 0.70463365
• Log P: 0.75090957
• Molar Refractivity: 45.1562 cm^3
• Polarizability: 12.677388 Å^3
• Polar Surface Area: 49.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168 °C (dec.)(lit.)

Safety Information

• German water hazard class: 1
• Storage Temperature: 2-8°C

Product Information

• Impurities: ≤10% Acetic acid sodium salt
• Linear Formula: CH3C(ONa)=CHCO2C2H5

DETAILS

Sigma Aldrich - 164100

Packaging
50 g in glass bottle