(2H2)but-2-enedi(2H)oic acid

• ChemBase ID: 138918
• Molecular Formular: C4H4O4
• Molecular Mass: 116.07216
• Monoisotopic Mass: 116.01095861
• SMILES: C(=CC(=O)O)C(=O)O
• Canonical SMILES: OC(=O)C=CC(=O)O
• InChI: InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+
• InChIKey: VZCYOOQTPOCHFL-OWOJBTEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₂)but-2-enedi(^2H)oic acid
• IUPAC Traditional name: (^2H₂)but-2-enedi(^2H)oic acid
• Synonyms: Fumaric acid-d4; 富马酸-d4

Database IDs

• CAS Number: 194160-45-7
• MDL Number: MFCD00190450
• PubChem SID: 162233169; 24872122
• PubChem CID: 16213299

CALCULATED PROPERTIES

• Acid pKa: 3.5457325
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.1057482
• LogD (pH = 7.4): -6.3127127
• Log P: -0.04091433
• Molar Refractivity: 24.607 cm^3
• Polarizability: 9.568027 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 299-300 °C (subl.)(lit.)
• Mass Shift: M+4

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 120.02 by atom % calculation
• Linear Formula: DO2CCD=CDCO2D

DETAILS

Sigma Aldrich - 485713

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.