(2,3-13C2)but-2-ynedioic acid

• ChemBase ID: 136485
• Molecular Formular: C4H2O4
• Molecular Mass: 116.04158968
• Monoisotopic Mass: 116.00201822
• SMILES: [13C](#[13C]C(=O)O)C(=O)O
• Canonical SMILES: OC(=O)[13C]#[13C]C(=O)O
• InChI: InChI=1S/C4H2O4/c5-3(6)1-2-4(7)8/h(H,5,6)(H,7,8)/i1+1,2+1
• InChIKey: YTIVTFGABIZHHX-ZDOIIHCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,3-^1^3C₂)but-2-ynedioic acid
• IUPAC Traditional name: (2,3-^1^3C₂)but-2-ynedioic acid
• Synonyms: 2-Butynedioic acid-13C2; Acetylene-13C2 dicarboxylic acid

Database IDs

• CAS Number: 101391-58-6
• MDL Number: MFCD19687002
• PubChem SID: 162230755
• PubChem CID: 12224819

CALCULATED PROPERTIES

• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 1.130646
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -6.2494073
• LogD (pH = 7.4): -6.8348203
• Log P: 0.21009243
• Molar Refractivity: 23.002 cm^3
• Polarizability: 8.347862 Å^3

PROPERTIES

Physical Property

• Mass Shift: M+2

Safety Information

• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 25-36/37/38
• Safety Statements: 26-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301 + P310-P305 + P351 + P338
• Storage Temperature: 2-8°C

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 116.02 by atom % calculation
• Linear Formula: HO2C13C13CCO2H

DETAILS

Sigma Aldrich - 729655

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.