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544-17-2 molecular structure
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(formyloxy)calcio formate

ChemBase ID: 155820
Molecular Formular: C2H2CaO4
Molecular Mass: 130.11288
Monoisotopic Mass: 129.95789952
SMILES and InChIs

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

Cite this record

CBID:155820 http://www.chembase.cn/molecule-155820.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(formyloxy)calcio formate
IUPAC Traditional name
calcium formate
Synonyms
Formic acid calcium salt
Calcium formate
甲酸 钙盐
甲酸钙
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

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2734980 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.8162  LogD (pH = 7.4) -0.8162 
Log P -0.8162  Molar Refractivity 14.4512 cm3
Polarizability 9.013214 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
Absorption Wavelength
λ: 260 nm Amax: ≤0.01 expand Show data source
λ: 280 nm Amax: ≤0.01 expand Show data source
pH
6.0-8.0 (25 °C, 1 M in H2O) expand Show data source
RTECS
LQ5600000 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
German water hazard class
1 expand Show data source
Risk Statements
36/37/38 expand Show data source
41 expand Show data source
Safety Statements
26 expand Show data source
26-39 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H318 expand Show data source
GHS Precautionary statements
P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥99.0% (KT) expand Show data source
≥99.0% (T) expand Show data source
Grade
TraceCERT® expand Show data source
Description
qNMR Standard for D2O (8.3 ppm) 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: ≤50 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: ≤10 mg/kg expand Show data source
Cu: ≤50 mg/kg expand Show data source
Fe: ≤100 mg/kg expand Show data source
Fe: ≤5 mg/kg expand Show data source
K: ≤200 mg/kg expand Show data source
K: ≤50 mg/kg expand Show data source
Li: ≤5 mg/kg expand Show data source
Mg: ≤500 mg/kg expand Show data source
Mn: ≤50 mg/kg expand Show data source
Mo: ≤5 mg/kg expand Show data source
Na: ≤200 mg/kg expand Show data source
Na: ≤50 mg/kg expand Show data source
Ni: ≤5 mg/kg expand Show data source
Ni: ≤50 mg/kg expand Show data source
Pb: ≤5 mg/kg expand Show data source
Pb: ≤50 mg/kg expand Show data source
Sr: ≤500 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-): ≤50 mg/kg expand Show data source
Shelf Life
(limited shelf life, expiry date on the label) expand Show data source
λ
1 M in H2O expand Show data source
Product Line
BioUltra expand Show data source
Linear Formula
(HCOO)2Ca expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 03826 external link
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

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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