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

• ChemBase ID: 135376
• Molecular Formular: C4H4O4
• Molecular Mass: 118.05746968
• Monoisotopic Mass: 118.01766828
• SMILES: [13CH](=[13CH]\C(=O)O)/C(=O)O
• Canonical SMILES: OC(=O)/[13CH]=[13CH]/C(=O)O
• InChI: InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/i1+1,2+1
• InChIKey: VZCYOOQTPOCHFL-ZDOIIHCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,3-^1^3C₂)but-2-enedioic acid
• IUPAC Traditional name: (2,3-^1^3C₂)but-2-enedioic acid
• Synonyms: Fumaric acid-2,3-13C2; Maleic acid-2,3-13C2; 富马酸-2,3-13C2; 马来酸-2,3-13C2

Database IDs

• CAS Number: 769108-94-3; 123548-45-8
• MDL Number: MFCD01075571; MFCD00190333
• PubChem SID: 24872536; 162229650
• PubChem CID: 12201063

CALCULATED PROPERTIES

• LogD (pH = 5.5): -3.1057482
• LogD (pH = 7.4): -6.3127127
• Log P: -0.04091433
• Molar Refractivity: 24.607 cm^3
• Polarizability: 9.126 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.5457325
• H Acceptors: 4
• H Donor: 2

PROPERTIES

Physical Property

• Melting Point: 137-140 °C(lit.); 299-300 °C (subl.)(lit.)
• Mass Shift: M+2

Safety Information

• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 22-36/37/38; 36
• Safety Statements: 26; 26-28-39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335; H319
• GHS Precautionary statements: P261-P305 + P351 + P338; P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3261 8/PG 3

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 118.04 by atom % calculation
• Linear Formula: HO2C13CH=13CHCO2H

DETAILS

Sigma Aldrich - 606073

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.

Sigma Aldrich - 490180

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.