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5743-26-0 molecular structure
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(acetyloxy)calcio acetate hydrate

ChemBase ID: 130834
Molecular Formular: C4H8CaO5
Molecular Mass: 176.18132
Monoisotopic Mass: 175.99976434
SMILES and InChIs

SMILES:
CC(=O)O[Ca]OC(=O)C.O
Canonical SMILES:
CC(=O)O[Ca]OC(=O)C.O
InChI:
InChI=1S/2C2H4O2.Ca.H2O/c2*1-2(3)4;;/h2*1H3,(H,3,4);;1H2/q;;+2;/p-2
InChIKey:
XQKKWWCELHKGKB-UHFFFAOYSA-L

Cite this record

CBID:130834 http://www.chembase.cn/molecule-130834.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(acetyloxy)calcio acetate hydrate
IUPAC Traditional name
(acetyloxy)calcio acetate hydrate
Synonyms
Calcium acetate monohydrate
Calcium acetate hydrate
乙酸钙 一水合物
乙酸钙 水合物
CAS Number
5743-26-0
114460-21-8
EC Number
200-540-9
MDL Number
MFCD00150019
Beilstein Number
3692527
PubChem SID
24855036
24863706
24892291
162225112
24852641
24892715
24865127
24852644
PubChem CID
517438
FEMA ID
2228

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.6134  LogD (pH = 7.4) -0.6134 
Log P -0.6134  Molar Refractivity 23.4322 cm3
Polarizability 12.548758 Å3 Polar Surface Area 52.6 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
H2O: soluble1 M at 20 °C, clear, colorless expand Show data source
Apperance
powder expand Show data source
white powder expand Show data source
Absorption Wavelength
λ: 260 nm Amax: 0.090 expand Show data source
λ: 280 nm Amax: 0.070 expand Show data source
pH
7.0-8.0 (25 °C, 50 mg/mL in H2O) expand Show data source
7.0-8.5 (25 °C, 1 M in H2O) expand Show data source
7-9.0 (20 °C, 10%) expand Show data source
RTECS
AF7525000 expand Show data source
AF7875000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
1 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26 expand Show data source
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥90% (KT) expand Show data source
≥99% (titration) expand Show data source
≥99.0% expand Show data source
≥99.0% (calc. on dried material, KT) expand Show data source
98.0-102.0% expand Show data source
99% expand Show data source
99.0-100.5% (based on anhydrous substance) expand Show data source
99.99% trace metals basis expand Show data source
Grade
ACS reagent expand Show data source
JIS special grade expand Show data source
puriss. expand Show data source
purum p.a. expand Show data source
SAJ first grade expand Show data source
Impurities
<1% acetic acid expand Show data source
≤0.0005% Phosphorus (P) expand Show data source
≤0.001% heavy metals (as Pb) expand Show data source
≤0.005% insolubles expand Show data source
≤0.035 meq/g Titr. acid expand Show data source
≤0.1% formic acid, formiates and impurities (HCOOH) expand Show data source
≤0.1% Insoluble matter expand Show data source
≤0.1% KMnO4 red. matter (as HCOOH) expand Show data source
≤0.3% in water insoluble matters expand Show data source
≤7% water (Karl Fischer) expand Show data source
≤7.0% water (Karl Fischer) expand Show data source
insoluble matter, passes filter test expand Show data source
Cation Traces
Al: ≤0.0005% expand Show data source
As: ≤0.1 mg/kg expand Show data source
As: ≤1 mg/kg expand Show data source
Ba: ≤0.01% expand Show data source
Ba: ≤20 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: ≤0.0005% expand Show data source
Cu: ≤10 mg/kg expand Show data source
Cu: ≤5 mg/kg expand Show data source
Cu: ≤50 mg/kg expand Show data source
Fe: ≤0.0005% expand Show data source
Fe: ≤0.001% expand Show data source
Fe: ≤20 mg/kg expand Show data source
Fe: ≤5 mg/kg expand Show data source
Fe: ≤50 mg/kg expand Show data source
heavy metals (as Pb): ≤0.005% expand Show data source
Hg: ≤1 mg/kg expand Show data source
K: ≤0.01% expand Show data source
K: ≤100 mg/kg expand Show data source
K: ≤200 mg/kg expand Show data source
Li: ≤5 mg/kg expand Show data source
Mg: ≤0.05% expand Show data source
Mg: ≤0.1% expand Show data source
Mg: ≤1000 mg/kg expand Show data source
Mn: ≤5 mg/kg expand Show data source
Mo: ≤5 mg/kg expand Show data source
Na: ≤0.02% expand Show data source
Na: ≤0.05% expand Show data source
Na: ≤150 mg/kg expand Show data source
Na: ≤200 mg/kg expand Show data source
NH4+: ≤0.1% expand Show data source
Ni: ≤5 mg/kg expand Show data source
Ni: ≤50 mg/kg expand Show data source
Pb: ≤0.001% expand Show data source
Pb: ≤2 mg/kg expand Show data source
Pb: ≤5 mg/kg expand Show data source
Pb: ≤50 mg/kg expand Show data source
Sr: ≤0.05% expand Show data source
Sr: ≤200 mg/kg expand Show data source
Zn: ≤0.001% expand Show data source
Zn: ≤10 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-): ≤0.001% expand Show data source
chloride (Cl-): ≤0.05% expand Show data source
chloride (Cl-): ≤300 mg/kg expand Show data source
chloride (Cl-): ≤50 mg/kg expand Show data source
fluoride (F-): ≤50 mg/kg expand Show data source
sulfate (SO42-): ≤0.01% expand Show data source
sulfate (SO42-): ≤0.05% expand Show data source
sulfate (SO42-): ≤200 mg/kg expand Show data source
sulfate (SO42-): ≤500 mg/kg expand Show data source
Loss on Drying
≤10% loss on drying, 200 °C expand Show data source
Quality
meets analytical specification of FCC, E263 expand Show data source
λ
1 M in H2O expand Show data source
Product Line
BioUltra expand Show data source
Alkalinity
passes test expand Show data source
Linear Formula
(CH3COO)2Ca · xH2O expand Show data source
Ca(CH3CO2)2 · H2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 21056 external link
Other Notes
Isolation of plasma membranes from HeLa cells1; Salt of choice in aequorin bioluminescence assay2; Protein precipitant in the manufacture of sunflower protein3; Alleviates defoliation and fruit drop induced by Ethephon in Citrus reticulata4
Sigma Aldrich - 227633 external link
Packaging
5 g in glass bottle
Sigma Aldrich - 402850 external link
Packaging
100, 500 g in poly bottle
Sigma Aldrich - 379964 external link
Packaging
5, 25 g in poly bottle
Sigma Aldrich - C1000 external link
包装
100, 500 g in poly bottle
2.5 kg in poly drum
法律信息
ReagentPlus 注册商标 Sigma-Aldrich Co. LLC

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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