disodium (2-13C)but-2-ynedioate

• ChemBase ID: 135549
• Molecular Formular: C4Na2O4
• Molecular Mass: 159.01259484
• Monoisotopic Mass: 158.96255188
• SMILES: C(#[13C]C(=O)[O-])C(=O)[O-].[Na+].[Na+]
• Canonical SMILES: [O-]C(=O)[13C]#CC(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C4H2O4.2Na/c5-3(6)1-2-4(7)8;;/h(H,5,6)(H,7,8);;/q;2*+1/p-2/i1+1
• InChIKey: DJVYWPRZTVTSGO-GOCMCNPZSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium (2-^1^3C)but-2-ynedioate
• IUPAC Traditional name: disodium (2-^1^3C)but-2-ynedioate
• Synonyms: Acetylene dicarboxylic acid-1-13C disodium salt; 2-Butynedioic acid-2-13C; 丁炔二酸-1-13C 二钠盐; 2-丁炔二酸-2-13C

Database IDs

• PubChem SID: 162229823
• PubChem CID: 71309305

CALCULATED PROPERTIES

• Acid pKa: 1.130646
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -6.2494073
• LogD (pH = 7.4): -6.8348203
• Log P: 0.21009243
• Molar Refractivity: 44.6762 cm^3
• Polarizability: 8.107694 Å^3
• Polar Surface Area: 80.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >250 °C
• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-36/37/38
• Safety Statements: 26-36-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 99 atom % 13C
• Linear Formula: NaO2CC≡C13CO2Na

DETAILS

Sigma Aldrich - 665223

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.