(6-hydroxy-4,8-dioxo-1,3-dioxa-2-calcacyclooctane-6-carbonyloxy)calcio 6-hydroxy-4,8-dioxo-1,3-dioxa-2-calcacyclooctane-6-carboxylate tetrahydrate

• ChemBase ID: 147687
• Molecular Formular: C12H18Ca3O18
• Molecular Mass: 570.49452
• Monoisotopic Mass: 569.93708668
• SMILES: C1C(=O)O[Ca]OC(=O)CC1(C(=O)O[Ca]OC(=O)C1(CC(=O)O[Ca]OC(=O)C1)O)O.O.O.O.O
• Canonical SMILES: O=C(C1(O)CC(=O)O[Ca]OC(=O)C1)O[Ca]OC(=O)C1(O)CC(=O)O[Ca]OC(=O)C1.O.O.O.O
• InChI: InChI=1S/2C6H8O7.3Ca.4H2O/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;;;;;;;/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;;4*1H2/q;;3*+2;;;;/p-6
• InChIKey: LNIZKKFWMDARJV-UHFFFAOYSA-H

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-hydroxy-4,8-dioxo-1,3-dioxa-2-calcacyclooctane-6-carbonyloxy)calcio 6-hydroxy-4,8-dioxo-1,3-dioxa-2-calcacyclooctane-6-carboxylate tetrahydrate
• IUPAC Traditional name: (6-hydroxy-4,8-dioxo-1,3-dioxa-2-calcacyclooctane-6-carbonyloxy)calcio 6-hydroxy-4,8-dioxo-1,3-dioxa-2-calcacyclooctane-6-carboxylate tetrahydrate
• Synonyms: Tricalcium dicitrate tetrahydrate; Calcium citrate tetrahydrate; Citric acid calcium salt; Tricalcium dicitrate; Calcium citrate tribasic tetrahydrate; 二柠檬酸三钙 四水合物; 柠檬酸钙四水合物; 柠檬酸 钙盐; 柠檬酸钙; 柠檬酸三钙 四水合物

Database IDs

• CAS Number: 5785-44-4
• EC Number: 212-391-7
• MDL Number: MFCD00150786
• Beilstein Number: 3924520
• PubChem SID: 24852660; 24852659; 162241874; 24862102
• PubChem CID: 16211534

CALCULATED PROPERTIES

• Acid pKa: 11.573978
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -1.7772003
• LogD (pH = 7.4): -1.7772291
• Log P: -3.8772
• Molar Refractivity: 65.6822 cm^3
• Polarizability: 36.44238 Å^3
• Polar Surface Area: 198.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: 0.1 M HCl: soluble0.01 M at 20 °C, clear, colorless
• Absorption Wavelength: λ: 260 nm Amax: 0.04; λ: 280 nm Amax: 0.03

Safety Information

• German water hazard class: 1
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (calc. on dry substance, KT); 99%
• Grade: purum p.a.
• Impurities: Insoluble matter, passes filter test
• Cation Traces: As: ≤0.1 mg/kg; Ba: ≤5 mg/kg; Bi: ≤5 mg/kg; Cd: ≤5 mg/kg; Cd: ≤50 mg/kg; Co: ≤5 mg/kg; Co: ≤50 mg/kg; Cr: ≤5 mg/kg; Cu: ≤5 mg/kg; Cu: ≤50 mg/kg; Fe: ≤50 mg/kg; Hg: ≤0.1 mg/kg; K: ≤100 mg/kg; K: ≤500 mg/kg; Li: ≤5 mg/kg; Mg: ≤1000 mg/kg; Mn: ≤50 mg/kg; Mo: ≤5 mg/kg; Na: ≤100 mg/kg; Na: ≤200 mg/kg; Ni: ≤5 mg/kg; Ni: ≤50 mg/kg; Pb: ≤1 mg/kg; Pb: ≤50 mg/kg; Sr: ≤100 mg/kg; Zn: ≤5 mg/kg; Zn: ≤50 mg/kg
• Antion Traces: chloride (Cl-): ≤50 mg/kg; sulfate (SO42-): ≤100 mg/kg; sulfate (SO42-): ≤150 mg/kg
• Loss on Drying: 10-14% loss on drying, 180°C, 4 h
• λ: 0.01 M in 0.1 M HCl
• Product Line: BioUltra
• Linear Formula: [O2CCH2C(OH)(CO2)CH2CO2]2Ca3 · 4H2O; Ca3(C6H5O7)2 · 4H2O

DETAILS

Sigma Aldrich - 359734

Packaging
1 kg in poly bottle
250 g in poly bottle