(2H2)but-2-enedioic acid

• ChemBase ID: 139732
• 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-enedioic acid
• IUPAC Traditional name: (^2H₂)but-2-enedioic acid
• Synonyms: Fumaric acid-2,3-d2; Maleic acid-2,3-d2; 富马酸-2,3-d2; 马来酸-2,3-d2

Database IDs

• CAS Number: 24461-32-3
• MDL Number: MFCD00144720; MFCD00144378
• PubChem SID: 24872194; 162233980
• PubChem CID: 12201062

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: 9.126 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137-140 °C(lit.); 299-300 °C (subl.)(lit.)
• Flash Point: 230 °C; 446 °F
• Mass Shift: M+2

Safety Information

• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 1; 3
• Risk Statements: 22-36/37/38-43; 36
• Safety Statements: 24-26-28-37-46; 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H317-H319-H335; H319
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P305 + P351 + P338

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 118.05 by atom % calculation; mol wt 118.06 by atom % calculation
• Linear Formula: HO2CCD=CDCO2H

DETAILS

Sigma Aldrich - 615595

Packaging
5 g 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.

Sigma Aldrich - 486671

Packaging
5 g 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.