sodium 4-methoxy-4-oxobut-2-en-2-olate

• ChemBase ID: 157837
• Molecular Formular: C5H7NaO3
• Molecular Mass: 138.09705
• Monoisotopic Mass: 138.02928837
• SMILES: C/C(=C/C(=O)OC)/[O-].[Na+]
• Canonical SMILES: COC(=O)/C=C(/C)\[O-].[Na+]
• InChI: InChI=1S/C5H8O3.Na/c1-4(6)3-5(7)8-2;/h3,6H,1-2H3;/q;+1/p-1
• InChIKey: PZPFXRQPPDCUQY-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 4-methoxy-4-oxobut-2-en-2-olate
• IUPAC Traditional name: sodium 4-methoxy-4-oxobut-2-en-2-olate
• Synonyms: Sodium methyl acetoacetate; Methyl acetoacetate sodium salt; 乙酰乙酸甲酯钠; 乙酰乙酸甲酯 钠盐

Database IDs

• CAS Number: 34284-28-1
• EC Number: 251-918-5
• MDL Number: MFCD00066217
• Beilstein Number: 4127717
• PubChem SID: 24845055; 162251973
• PubChem CID: 22986722

CALCULATED PROPERTIES

• Acid pKa: 8.243823
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.39331916
• LogD (pH = 7.4): 0.33596843
• Log P: 0.3941016
• Molar Refractivity: 40.4076 cm^3
• Polarizability: 10.854686 Å^3
• Polar Surface Area: 49.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (T)
• Impurities: ~0.5% water
• Linear Formula: CH3COCHNaCOOCH3