trans-2-Butene-1,4-dicarboxylic acid

• Catalog Number: ACM4436742
• Product Name: trans-2-Butene-1,4-dicarboxylic acid
• CAS: 4436-74-2
• Category: Heterocyclic Organic Compound
• Description: Solid
• Synonyms: 3-Hexenedioicacid
• IUPAC Name: (E)-Hex-3-enedioic acid
• Molecular Weight: 144.13
• Molecular Formula: C6H8O4
• Canonical SMILES: C(C=CCC(=O)O)C(=O)O
• InChI: InChI=1S/C6H8O4/c7-5(8)3-1-2-4-6(9)10/h1-2H,3-4H2,(H,7,8)(H,9,10)/b2-1+
• InChI Key: YHGNXQAFNHCBTK-OWOJBTEDSA-N
• Boiling Point: 368.7±22.0 °C
• Melting Point: 195-196 °C(lit.)
• Flash Point: 191 °C
• Density: 1.305±0.06 g/cm³
• Solubility: 17 mg/mL
• Appearance: White to off-white solid
• Storage: 2-8 °C
• Complexity: 141
• Covalently-Bonded Unit Count: 1
• EC Number: 224-648-0
• Exact Mass: 144.04225873
• Formal Charge: 0
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Heavy Atom Count: 10
• Isomeric SMILES: C(/C=C/CC(=O)O)C(=O)O
• Monoisotopic Mass: 144.04225873
• NSC Number: 84221
• pKa: 3.96±0.10(Predicted)
• Refractive Index: 1.51
• Rotatable Bond Count: 4
• Safety Description: 22-24/25
• Supplemental Hazard Statements: H315-H319
• Symbol: GHS07
• Topological Polar Surface Area: 74.6 Ų
• XLogP3: -0.1