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5785-44-4 molecular structure
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(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 and InChIs

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

Cite this record

CBID:147687 http://www.chembase.cn/molecule-147687.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
5785-44-4
EC Number
212-391-7
MDL Number
MFCD00150786
Beilstein Number
3924520
PubChem SID
162241874
24852660
24852659
24862102
PubChem CID
16211534

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16211534 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.573978  H Acceptors
H Donor LogD (pH = 5.5) -1.7772003 
LogD (pH = 7.4) -1.7772291  Log P -3.8772 
Molar Refractivity 65.6822 cm3 Polarizability 36.44238 Å3
Polar Surface Area 198.26 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
0.1 M HCl: soluble0.01 M at 20 °C, clear, colorless expand Show data source
Absorption Wavelength
λ: 260 nm Amax: 0.04 expand Show data source
λ: 280 nm Amax: 0.03 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
1 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥98.0% (calc. on dry substance, KT) expand Show data source
99% expand Show data source
Grade
purum p.a. expand Show data source
Impurities
Insoluble matter, passes filter test expand Show data source
Cation Traces
As: ≤0.1 mg/kg expand Show data source
Ba: ≤5 mg/kg expand Show data source
Bi: ≤5 mg/kg expand Show data source
Cd: ≤5 mg/kg expand Show data source
Cd: ≤50 mg/kg expand Show data source
Co: ≤5 mg/kg expand Show data source
Co: ≤50 mg/kg expand Show data source
Cr: ≤5 mg/kg expand Show data source
Cu: ≤5 mg/kg expand Show data source
Cu: ≤50 mg/kg expand Show data source
Fe: ≤50 mg/kg expand Show data source
Hg: ≤0.1 mg/kg expand Show data source
K: ≤100 mg/kg expand Show data source
K: ≤500 mg/kg expand Show data source
Li: ≤5 mg/kg expand Show data source
Mg: ≤1000 mg/kg expand Show data source
Mn: ≤50 mg/kg expand Show data source
Mo: ≤5 mg/kg expand Show data source
Na: ≤100 mg/kg expand Show data source
Na: ≤200 mg/kg expand Show data source
Ni: ≤5 mg/kg expand Show data source
Ni: ≤50 mg/kg expand Show data source
Pb: ≤1 mg/kg expand Show data source
Pb: ≤50 mg/kg expand Show data source
Sr: ≤100 mg/kg expand Show data source
Zn: ≤5 mg/kg expand Show data source
Zn: ≤50 mg/kg expand Show data source
Antion Traces
chloride (Cl-): ≤50 mg/kg expand Show data source
sulfate (SO42-): ≤100 mg/kg expand Show data source
sulfate (SO42-): ≤150 mg/kg expand Show data source
Loss on Drying
10-14% loss on drying, 180°C, 4 h expand Show data source
λ
0.01 M in 0.1 M HCl expand Show data source
Product Line
BioUltra expand Show data source
Linear Formula
[O2CCH2C(OH)(CO2)CH2CO2]2Ca3 · 4H2O expand Show data source
Ca3(C6H5O7)2 · 4H2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 359734 external link
Packaging
1 kg in poly bottle
250 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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