dihydroxybut-2-enedioic acid hydrate

• ChemBase ID: 148555
• Molecular Formular: C4H6O7
• Molecular Mass: 166.08624
• Monoisotopic Mass: 166.01135253
• SMILES: C(=C(\C(=O)O)/O)(/C(=O)O)\O.O
• Canonical SMILES: O/C(=C(\C(=O)O)/O)/C(=O)O.O
• InChI: InChI=1S/C4H4O6.H2O/c5-1(3(7)8)2(6)4(9)10;/h5-6H,(H,7,8)(H,9,10);1H2
• InChIKey: DDYHTXQJGPQZGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dihydroxybut-2-enedioic acid hydrate
• IUPAC Traditional name: dihydroxybut-2-enedioic acid hydrate
• Synonyms: Dihydroxyfumaric acid hydrate; 二羟基富马酸 水合物

Database IDs

• CAS Number: 199926-38-0
• MDL Number: MFCD00149286
• Beilstein Number: 1724790
• PubChem SID: 24893359; 162242730
• PubChem CID: 71311348

CALCULATED PROPERTIES

• Acid pKa: 2.4478421
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -6.211943
• LogD (pH = 7.4): -8.032619
• Log P: -1.0782297
• Molar Refractivity: 28.5418 cm^3
• Polarizability: 10.612632 Å^3
• Polar Surface Area: 115.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 °C (dec.)(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C4H4O6 · xH2O

DETAILS

Sigma Aldrich - D113204

Packaging
25 g in poly bottle
5 g in glass bottle