(formyloxy)calcio formate

• ChemBase ID: 155820
• Molecular Formular: C2H2CaO4
• Molecular Mass: 130.11288
• Monoisotopic Mass: 129.95789952
• SMILES: C(=O)O[Ca]OC=O
• Canonical SMILES: O=CO[Ca]OC=O
• InChI: InChI=1S/2CH2O2.Ca/c2*2-1-3;/h2*1H,(H,2,3);/q;;+2/p-2
• InChIKey: CBOCVOKPQGJKKJ-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: (formyloxy)calcio formate
• IUPAC Traditional name: calcium formate
• Synonyms: Formic acid calcium salt; Calcium formate; 甲酸 钙盐; 甲酸钙

Database IDs

• CAS Number: 544-17-2
• EC Number: 208-863-7
• MDL Number: MFCD00036108
• Beilstein Number: 3624099
• PubChem SID: 162249958; 24852669
• PubChem CID: 2734980
• E Number: E238

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.8162
• LogD (pH = 7.4): -0.8162
• Log P: -0.8162
• Molar Refractivity: 14.4512 cm^3
• Polarizability: 9.013214 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
• Absorption Wavelength: λ: 260 nm Amax: ≤0.01; λ: 280 nm Amax: ≤0.01
• pH: 6.0-8.0 (25 °C, 1 M in H2O)

Safety Information

• RTECS: LQ5600000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/37/38; 41
• Safety Statements: 26; 26-39
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥99.0% (KT); ≥99.0% (T)
• Grade: TraceCERT®
• Description: qNMR Standard for D2O (8.3 ppm)
• Impurities: Insoluble matter, passes filter test
• Cation Traces: As: ≤0.1 mg/kg; Ba: ≤50 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: ≤10 mg/kg; Cu: ≤50 mg/kg; Fe: ≤100 mg/kg; Fe: ≤5 mg/kg; K: ≤200 mg/kg; K: ≤50 mg/kg; Li: ≤5 mg/kg; Mg: ≤500 mg/kg; Mn: ≤50 mg/kg; Mo: ≤5 mg/kg; Na: ≤200 mg/kg; Na: ≤50 mg/kg; Ni: ≤5 mg/kg; Ni: ≤50 mg/kg; Pb: ≤5 mg/kg; Pb: ≤50 mg/kg; Sr: ≤500 mg/kg; Zn: ≤5 mg/kg; Zn: ≤50 mg/kg
• Antion Traces: chloride (Cl-): ≤50 mg/kg; sulfate (SO42-): ≤50 mg/kg
• Shelf Life: (limited shelf life, expiry date on the label)
• λ: 1 M in H2O
• Product Line: BioUltra
• Linear Formula: (HCOO)2Ca

DETAILS

Sigma Aldrich - 03826

Analysis Note
This certified reference material (CRM) is produced and certified in accordance with ISO/IEC 17025 and ISO Guide 34. This CRM is traceable to NIST SRM.
General description
Certified content by quantitative NMR incl. uncertainty and expiry are given in the certificate.Download your certificate at: http://www.sigma-aldrich.com.
Other Notes
Chemical Shift: ~ 7.5 - 8.5 ppm (chemical shifts may slightly vary depending on the experimental conditions)suitable NMR solvents: D2O
Legal Information
TraceCERT is a registered trademark of Sigma-Aldrich Co. LLC