dihydroxycyclohex-5-ene-1,2,3,4-tetrone dihydrate

• ChemBase ID: 103516
• Molecular Formular: C6H6O8
• Molecular Mass: 206.10704
• Monoisotopic Mass: 206.00626715
• SMILES: O.O.OC1=C(O)C(=O)C(=O)C(=O)C1=O
• Canonical SMILES: OC1=C(O)C(=O)C(=O)C(=O)C1=O.O.O
• InChI: InChI=1S/C6H2O6.2H2O/c7-1-2(8)4(10)6(12)5(11)3(1)9;;/h7-8H;2*1H2
• InChIKey: MOXQQBFFKTTYIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dihydroxycyclohex-5-ene-1,2,3,4-tetrone dihydrate
• IUPAC Traditional name: rhodizonic acid dihydrate
• Synonyms: Rhodizonic acid dihydrate; RHODIZONIC ACID DIHYDRATE; RHODIZONIC ACID; 玫琮酸 二水合物

Database IDs

• CAS Number: 118-76-3
• EC Number: 204-276-5
• MDL Number: MFCD00149072
• PubChem SID: 162102877; 24848033
• PubChem CID: 2723855

CALCULATED PROPERTIES

• Acid pKa: 4.842358
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.40101516
• LogD (pH = 7.4): -2.1732438
• Log P: 0.34240055
• Molar Refractivity: 35.4872 cm^3
• Polarizability: 12.755052 Å^3
• Polar Surface Area: 108.74 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 248 °C (dec.)(lit.); 248°C (dec.)

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C6H2O6 · 2H2O

DETAILS

MP Biomedicals - 02152022

Free Acid
Dihydrate
Crystalline Reagent for spectrophotometric determination of calcium.

MP Biomedicals - 05217908

MP Biomedicals Rare Chemical collection

REFERENCES

• Mikrochim. Acta, 429, (1973).