(1,2-13C2)butanedioic acid

• ChemBase ID: 137292
• Molecular Formular: C4H6O4
• Molecular Mass: 120.07334968
• Monoisotopic Mass: 120.03331835
• SMILES: C([13CH2][13C](=O)O)C(=O)O
• Canonical SMILES: O[13C](=O)[13CH2]CC(=O)O
• InChI: InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)/i1+1,3+1
• InChIKey: KDYFGRWQOYBRFD-ZKDXJZICSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,2-^1^3C₂)butanedioic acid
• IUPAC Traditional name: (1,2-^1^3C₂)butanedioic acid
• Synonyms: Butanedioic acid-1,2-13C2; Succinic acid-1,2-13C2; 丁二酸-1,2-13C2; 琥珀酸-1,2-13C2

Database IDs

• CAS Number: 94641-55-1
• MDL Number: MFCD00145334
• PubChem SID: 24872705; 162231556
• PubChem CID: 16213532

CALCULATED PROPERTIES

• Acid pKa: 3.5541666
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.5536554
• LogD (pH = 7.4): -5.4738803
• Log P: -0.39848298
• Molar Refractivity: 23.537 cm^3
• Polarizability: 9.383458 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187-190 °C(lit.)
• Boiling Point: 235 °C
• Mass Shift: M+2

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38-41
• Safety Statements: 26-36

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 120.16 by atom % calculation
• Linear Formula: HO2CCH213CH213CO2H

DETAILS

Sigma Aldrich - 491977

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.