sodium 1,4-diethoxy-1,4-dioxobut-2-en-2-olate

• ChemBase ID: 102748
• Molecular Formular: C8H11NaO5
• Molecular Mass: 210.15971
• Monoisotopic Mass: 210.05041773
• SMILES: [Na+].CCOC(=O)/C=C(\[O-])/C(=O)OCC
• Canonical SMILES: CCOC(=O)/C=C(/C(=O)OCC)\[O-].[Na+]
• InChI: InChI=1S/C8H12O5.Na/c1-3-12-7(10)5-6(9)8(11)13-4-2;/h5,9H,3-4H2,1-2H3;/q;+1/p-1
• InChIKey: UJZUICGIJODKOS-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 1,4-diethoxy-1,4-dioxobut-2-en-2-olate; sodium (2Z)-1,4-diethoxy-1,4-dioxobut-2-en-2-olate
• IUPAC Traditional name: potassium 1,4-diethoxy-1,4-dioxobut-2-en-2-olate; sodium 1,4-diethoxy-1,4-dioxobut-2-en-2-olate; sodium (2Z)-1,4-diethoxy-1,4-dioxobut-2-en-2-olate
• Synonyms: Diethyl oxalacetate sodium salt; Ethyl sodium oxaloacetate; Diethyl oxalacetate; Diethyl oxaloacetate; Diethyl oxosuccinate sodium salt; Sodium diethyl oxalacetate; OXALACETIC ACID DIETHYL ESTER SODIUM SALT PRACTICAL GRADE; Sodium diethyl oxaloacetate; Oxalacetic acid diethyl ester sodium salt; Diethyl oxalacetate sodium salt; SodiuM 1,4-diethoxy-1,4-dioxobut-2-en-2-olate; Sodium-1,4-diethoxy-1,4-dioxobut-2-en-2-olate; 二乙基草酰乙酸钠; 草乙酸二乙酯 钠盐; 草醋酸二乙酯 钠盐; 草酰乙酸二乙酯钠盐; Oxalacetic acid diethyl ester 钠盐; 丁酮二酸二乙酯 钠盐; 草酰乙酸二乙酯; 草酰乙酸二乙酯钠; 草乙酸二乙酯 钠盐; 草酰乙酸乙酯钠盐

Database IDs

• CAS Number: 63277-17-8; 40876-98-0
• EC Number: 255-122-9
• MDL Number: MFCD00035571
• Beilstein Number: 4279609
• PubChem SID: 24886306; 24850057; 162088747
• PubChem CID: 16462971

CALCULATED PROPERTIES

• Acid pKa: 11.404943
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9124981
• LogD (pH = 7.4): 0.91245574
• Log P: 0.91249865
• Molar Refractivity: 56.1601 cm^3
• Polarizability: 17.219181 Å^3
• Polar Surface Area: 75.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188-190 °C(lit.); ca 185°C

Safety Information

• Storage Condition: 2-8°C, Desiccate
• Storage Warning: Moisture Sensitive
• RTECS: EK0115500
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/38
• Safety Statements: 26
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves; dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥95.0% (CH); 95%; 95+%; 97%
• Grade: PRACTICAL; purum
• Linear Formula: C2H5OCOC(ONa)=CHCOOC2H5

DETAILS

MP Biomedicals - 02102909

Practical Grade
Sodium Salt
Pale yellow crystals

Sigma Aldrich - 171263

Packaging
100, 500 g in glass bottle

Sigma Aldrich - 71810

General description
may contain ~1% NaOH