(1,4-13C2)butanedioic acid

• ChemBase ID: 146854
• Molecular Formular: C4H6O4
• Molecular Mass: 120.07334968
• Monoisotopic Mass: 120.03331835
• SMILES: C(C[13C](=O)O)[13C](=O)O
• Canonical SMILES: O[13C](=O)CC[13C](=O)O
• InChI: InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)/i3+1,4+1
• InChIKey: KDYFGRWQOYBRFD-CQDYUVAPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,4-^1^3C₂)butanedioic acid
• IUPAC Traditional name: (1,4-^1^3C₂)butanedioic acid
• Synonyms: Butanedioic acid-1,4-13C2; Succinic acid-1,4-13C2; Butanedioic Acid-13C2; 1,2-Ethanedicarboxylic Acid-13C2; 1,4-Butanedioic Acid-13C2; A 12084-13C2; Amber Acid-13C2; Asuccin-13C2; Dihydrofumaric Acid-13C2; Katasuccin-13C2; NSC 106449-13C2; NSC 25949-13C2; Wormwood Acid-13C2; Yantar-antitox-13C2; Succinic Acid-1,4-13C3; 丁二酸-1,4-13C2; 琥珀酸-1,4-13C2

Database IDs

• CAS Number: 79864-95-2
• MDL Number: MFCD00083910
• PubChem SID: 162241046; 24872061
• PubChem CID: 10290778

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: 1
• Risk Statements: 37-38-41
• Safety Statements: 26-36
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 120.16 by atom % calculation
• Linear Formula: HO213CCH2CH213CO2H

DETAILS

Sigma Aldrich - 485349

Packaging
500 mg in glass bottle
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.