trans-Aconitic Acid

• CAS: 4023-65-8
• Catalog Number: ACM-MO-4023658
• Category: Other Products; Dicarboxylic Acid Monomers
• Molecular Weight: 174.11 g/mol
• Molecular Formula: C6H6O6
• Description: Solid;Solid;colourless or yellow crystals, leaves, or plates; pleasant winey acid taste; almost odourless
• Synonyms: (E)-1-Propene-1,2,3-tricarboxylic Acid
• IUPAC Name: (E)-Prop-1-ene-1,2,3-tricarboxylic acid
• Canonical SMILES: C(C(=CC(=O)O)C(=O)O)C(=O)O
• InChI: InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1+
• InChI Key: GTZCVFVGUGFEME-HNQUOIGGSA-N
• Boiling Point: 225.05 °C
• Melting Point: 180 °C (dec.)
• Flash Point: 296 °C
• Density: 0.56 g/cm³ at 20 °C
• Solubility: Soluble in water.Soluble in ethanol.
• Appearance: White to Light Yellow Powder to Crystal
• Storage: Store below +30 °C
• Color/Form: LEAFLETS & PLATES FROM WATER;WHITE CRYSTALLINE POWDER;WHITE OR YELLOWISH CRYSTALLINE SOLID
• Complexity: 251
• Covalently-Bonded Unit Count: 1
• Decomposition: When heated to decomp ... emits acrid smoke.
• EC Number: 223-688-6;207-877-0
• Exact Mass: 174.01643791
• Formal Charge: 0
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Heavy Atom Count: 12
• Isomeric SMILES: C(/C(=C\C(=O)O)/C(=O)O)C(=O)O
• Monoisotopic Mass: 174.01643791
• NSC Number: 43980
• Other Experimental: DECOMP @ 209 °C (ELECTRICALLY HEATED BAR); DECOMP 198-199 °C (CAPILLARY IN OIL BATH @ 190 °C), 204-205 °C (CAPILLARY IN OIL BATH @ 195 °C);NEEDLES FROM WATER; SOL IN WATER; SLIGHTLY SOL IN ETHER; MAX ABSORPTION (WATER): 389 NM (LOG E= 2.69); 411 NM (LOG E= 2.78) /CIS/;LEAFLETS FROM WATER & NEEDLES FROM WATER & ETHER; VERY SOL IN WATER; SOL IN ALCOHOL; SLIGHTLY SOL IN ETHER; SADTLER REF NUMBER: 23512 (IR, PRISM); MAX ABSORPTION: 411 NM (LOG E= 2.88); 432 NM (LOG E= 2.88) /TRANS/
• Physical State: Solid
• pKa: 2.8(at 25 °C)
• Refractive Index: 1.5860
• Rotatable Bond Count: 4
• Topological Polar Surface Area: 112 Ų
• UNII: 7DB37960CW
• XLogP3: -1