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5990-32-9 molecular structure
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dihydrate {[2-(5-hydroxy-4,7-dioxo-1,3-dioxa-2-zincacycloheptan-5-yl)acetyl]oxy}zincio 2-(5-hydroxy-4,7-dioxo-1,3-dioxa-2-zincacycloheptan-5-yl)acetate

ChemBase ID: 150751
Molecular Formular: C12H14O16Zn3
Molecular Mass: 610.36996
Monoisotopic Mass: 605.81561037
SMILES and InChIs

SMILES:
C1C(=O)O[Zn]OC(=O)C1(CC(=O)O[Zn]OC(=O)CC1(CC(=O)O[Zn]OC1=O)O)O.O.O
Canonical SMILES:
O=C(CC1(O)CC(=O)O[Zn]OC1=O)O[Zn]OC(=O)CC1(O)CC(=O)O[Zn]OC1=O.O.O
InChI:
InChI=1S/2C6H8O7.2H2O.3Zn/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);2*1H2;;;/q;;;;3*+2/p-6
InChIKey:
OXAGUGIXGVHDGD-UHFFFAOYSA-H

Cite this record

CBID:150751 http://www.chembase.cn/molecule-150751.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
dihydrate {[2-(5-hydroxy-4,7-dioxo-1,3-dioxa-2-zincacycloheptan-5-yl)acetyl]oxy}zincio 2-(5-hydroxy-4,7-dioxo-1,3-dioxa-2-zincacycloheptan-5-yl)acetate
IUPAC Traditional name
dihydrate {[2-(5-hydroxy-4,7-dioxo-1,3-dioxa-2-zincacycloheptan-5-yl)acetyl]oxy}zincio 2-(5-hydroxy-4,7-dioxo-1,3-dioxa-2-zincacycloheptan-5-yl)acetate
Synonyms
Citric acid zinc salt
Zinc citrate tribasic dihydrate
Zinc citrate dihydrate
Zinc citrate dihydrate
Zinc citrate tribasic dihydrate
柠檬酸 锌盐
柠檬酸锌 三元 二水合物
柠檬酸锌 二水合物
柠檬酸锌 二水合物
柠檬酸三锌 二水合物
CAS Number
5990-32-9
EC Number
208-901-2
MDL Number
MFCD00150587
Beilstein Number
3819614
PubChem SID
24871717
24890312
162244911
PubChem CID
71311483

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 71311483 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.573981  H Acceptors
H Donor LogD (pH = 5.5) -2.5272005 
LogD (pH = 7.4) -2.527229  Log P -4.6272 
Molar Refractivity 65.6822 cm3 Polarizability 38.944748 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)
Apperance
powder expand Show data source
Melting Point
334 °C (dec.)(lit.) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 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. based on dry substance, KT) expand Show data source
97% expand Show data source
Grade
purum expand Show data source
Impurities
5-10% water expand Show data source
Linear Formula
(C6H5O7)2Zn3 · 2H2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 480762 external link
Packaging
100, 500 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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