dihydroxybut-2-enedioic acid dihydrate

• ChemBase ID: 152446
• Molecular Formular: C4H8O8
• Molecular Mass: 184.10152
• Monoisotopic Mass: 184.02191722
• SMILES: C(=C(\C(=O)O)/O)(/C(=O)O)\O.O.O
• Canonical SMILES: O/C(=C(\C(=O)O)/O)/C(=O)O.O.O
• InChI: InChI=1S/C4H4O6.2H2O/c5-1(3(7)8)2(6)4(9)10;;/h5-6H,(H,7,8)(H,9,10);2*1H2
• InChIKey: LDRMCGGUXOJSDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dihydroxybut-2-enedioic acid dihydrate
• IUPAC Traditional name: dihydroxybut-2-enedioic acid dihydrate
• Synonyms: Dihydroxyfumaric acid dihydrate; 二羟基富马酸 二水合物

Database IDs

• CAS Number: 20688-70-4
• MDL Number: MFCD00149287
• Beilstein Number: 1724790
• PubChem SID: 162246591; 24863475
• PubChem CID: 71311555

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: ~155 °C (dec.)

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: ≥90% (T)
• Grade: technical
• Empirical Formula (Hill Notation): C4H4O6 · 2H2O

DETAILS

Sigma Aldrich - 37690

Packaging
10 g in glass bottle