(acetyloxy)calcio acetate hydrate

• ChemBase ID: 130834
• Molecular Formular: C4H8CaO5
• Molecular Mass: 176.18132
• Monoisotopic Mass: 175.99976434
• 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

NAMES AND DATABASE IDS

Names

• 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

Database IDs

• CAS Number: 5743-26-0; 114460-21-8
• EC Number: 200-540-9
• MDL Number: MFCD00150019
• Beilstein Number: 3692527
• PubChem SID: 24863706; 24892715; 24852644; 24855036; 24852641; 24892291; 24865127; 162225112
• PubChem CID: 517438
• FEMA ID: 2228

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.6134
• LogD (pH = 7.4): -0.6134
• Log P: -0.6134
• Molar Refractivity: 23.4322 cm^3
• Polarizability: 12.548758 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble1 M at 20 °C, clear, colorless
• Apperance: powder; white powder
• Absorption Wavelength: λ: 260 nm Amax: 0.090; λ: 280 nm Amax: 0.070
• pH: 7.0-8.0 (25 °C, 50 mg/mL in H2O); 7.0-8.5 (25 °C, 1 M in H2O); 7-9.0 (20 °C, 10%)

Safety Information

• RTECS: AF7525000; AF7875000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/37/38
• Safety Statements: 26; 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves; Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥90% (KT); ≥99% (titration); ≥99.0%; ≥99.0% (calc. on dried material, KT); 98.0-102.0%; 99%; 99.0-100.5% (based on anhydrous substance); 99.99% trace metals basis
• Grade: ACS reagent; JIS special grade; puriss.; purum p.a.; SAJ first grade
• Impurities: <1% acetic acid; ≤0.0005% Phosphorus (P); ≤0.001% heavy metals (as Pb); ≤0.005% insolubles; ≤0.035 meq/g Titr. acid; ≤0.1% formic acid, formiates and impurities (HCOOH); ≤0.1% Insoluble matter; ≤0.1% KMnO4 red. matter (as HCOOH); ≤0.3% in water insoluble matters; ≤7% water (Karl Fischer); ≤7.0% water (Karl Fischer); insoluble matter, passes filter test
• Cation Traces: Al: ≤0.0005%; As: ≤0.1 mg/kg; As: ≤1 mg/kg; Ba: ≤0.01%; Ba: ≤20 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: ≤0.0005%; Cu: ≤10 mg/kg; Cu: ≤5 mg/kg; Cu: ≤50 mg/kg; Fe: ≤0.0005%; Fe: ≤0.001%; Fe: ≤20 mg/kg; Fe: ≤5 mg/kg; Fe: ≤50 mg/kg; heavy metals (as Pb): ≤0.005%; Hg: ≤1 mg/kg; K: ≤0.01%; K: ≤100 mg/kg; K: ≤200 mg/kg; Li: ≤5 mg/kg; Mg: ≤0.05%; Mg: ≤0.1%; Mg: ≤1000 mg/kg; Mn: ≤5 mg/kg; Mo: ≤5 mg/kg; Na: ≤0.02%; Na: ≤0.05%; Na: ≤150 mg/kg; Na: ≤200 mg/kg; NH4+: ≤0.1%; Ni: ≤5 mg/kg; Ni: ≤50 mg/kg; Pb: ≤0.001%; Pb: ≤2 mg/kg; Pb: ≤5 mg/kg; Pb: ≤50 mg/kg; Sr: ≤0.05%; Sr: ≤200 mg/kg; Zn: ≤0.001%; Zn: ≤10 mg/kg; Zn: ≤5 mg/kg; Zn: ≤50 mg/kg
• Antion Traces: chloride (Cl-): ≤0.001%; chloride (Cl-): ≤0.05%; chloride (Cl-): ≤300 mg/kg; chloride (Cl-): ≤50 mg/kg; fluoride (F-): ≤50 mg/kg; sulfate (SO42-): ≤0.01%; sulfate (SO42-): ≤0.05%; sulfate (SO42-): ≤200 mg/kg; sulfate (SO42-): ≤500 mg/kg
• Loss on Drying: ≤10% loss on drying, 200 °C
• Quality: meets analytical specification of FCC, E263
• λ: 1 M in H2O
• Product Line: BioUltra
• Alkalinity: passes test
• Linear Formula: (CH3COO)2Ca · xH2O; Ca(CH3CO2)2 · H2O

DETAILS

Sigma Aldrich - 21056

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

Packaging
5 g in glass bottle

Sigma Aldrich - 402850

Packaging
100, 500 g in poly bottle

Sigma Aldrich - 379964

Packaging
5, 25 g in poly bottle

Sigma Aldrich - C1000

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