disodium butanedioate

• ChemBase ID: 107900
• Molecular Formular: C4H4Na2O4
• Molecular Mass: 162.0517
• Monoisotopic Mass: 161.99049717
• SMILES: [Na+].[Na+].[O-]C(=O)CCC(=O)[O-]
• Canonical SMILES: [O-]C(=O)CCC(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C4H6O4.2Na/c5-3(6)1-2-4(7)8;;/h1-2H2,(H,5,6)(H,7,8);;/q;2*+1/p-2
• InChIKey: ZDQYSKICYIVCPN-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium butanedioate
• IUPAC Traditional name: disodium succinate; dipotassium succinate
• Synonyms: Succinic acid disodium salt; Disodium succinate; Sodium succinate dibasic; Succinic acid disodium salt; SODIUM SUCCINATE; Sodium succinate dibasic; 丁二酸 二钠盐; 丁二酸钠; 琥珀酸钠 二元; 丁二酸 二钠盐; 琥珀酸 二钠盐; 丁二酸二钠

Database IDs

• CAS Number: 150-90-3
• EC Number: 205-778-7
• MDL Number: MFCD00002790
• Beilstein Number: 3917246
• PubChem SID: 162088337; 24901603; 24848504; 24853453
• PubChem CID: 9020
• FEMA ID: 3277
• Flavis Number: 8.113

CALCULATED PROPERTIES

• Acid pKa: 3.5541666
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.5536554
• LogD (pH = 7.4): -5.4738803
• Log P: -0.39848298
• Molar Refractivity: 45.2112 cm^3
• Polarizability: 9.14473 Å^3
• Polar Surface Area: 80.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: WM7751000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%; ≥98.0% (NT); 99%
• Grade: Halal; Kosher; NI; purum
• Linear Formula: NaOOCCH2CH2COONa

DETAILS

Sigma Aldrich - W327700

Packaging
1 kg in poly bottle
1 sample in glass bottle
5, 10 kg in poly drum

Sigma Aldrich - 224731

Packaging
100, 500 g in poly bottle
5 g in glass bottle