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4075-81-4 molecular structure
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(propanoyloxy)calcio propanoate

ChemBase ID: 102888
Molecular Formular: C6H10CaO4
Molecular Mass: 186.2192
Monoisotopic Mass: 186.02049978
SMILES and InChIs

SMILES:
CCC(=O)O[Ca]OC(=O)CC
Canonical SMILES:
CCC(=O)O[Ca]OC(=O)CC
InChI:
InChI=1S/2C3H6O2.Ca/c2*1-2-3(4)5;/h2*2H2,1H3,(H,4,5);/q;;+2/p-2
InChIKey:
BCZXFFBUYPCTSJ-UHFFFAOYSA-L

Cite this record

CBID:102888 http://www.chembase.cn/molecule-102888.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(propanoyloxy)calcio propanoate
IUPAC Traditional name
calcium propionate
Synonyms
Calcium propionate
PROPIONIC ACID HEMICALCIUM SALT
Propionic acid calcium salt
Calcium propionate
丙酸 钙盐
丙酸钙
CAS Number
4075-81-4
EC Number
223-795-8
MDL Number
MFCD00036137
Beilstein Number
3698682
PubChem SID
162088301
24852728
24850908
PubChem CID
2734981

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2734981 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.643  LogD (pH = 7.4) 0.643 
Log P 0.643  Molar Refractivity 32.686 cm3
Polarizability 16.136068 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)
Density
ca. 400 kg/m3 (bulk density) expand Show data source
Vapor Pressure
Zero (does not form vapor) expand Show data source
pH
7.5-9.0 (20 °C, 10%) expand Show data source
7-9 (20 °C, 10%) expand Show data source
Storage Condition
Room Temperature (15-30°C), Desiccate expand Show data source
RTECS
UE8450000 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
2 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥97.0% (dry substance, NT) expand Show data source
99.0-100.5% (in dried substance) expand Show data source
Certificate of Analysis
Download expand Show data source
Impurities
≤0.2% water insolubles expand Show data source
≤10 mg/kg heavy metal (as Pb) expand Show data source
≤5.0% water (Karl Fischer) expand Show data source
≤6% water expand Show data source
Cation Traces
As: ≤3 mg/kg expand Show data source
Cu: ≤25 mg/kg expand Show data source
Fe: ≤30 mg/kg expand Show data source
Hg: ≤1 mg/kg expand Show data source
Pb: ≤2 mg/kg expand Show data source
Zn: ≤25 mg/kg expand Show data source
Antion Traces
fluoride (F-): ≤10 mg/kg expand Show data source
Loss on Drying
≤4% loss on drying, 105 °C, 4 h expand Show data source
Quality
meets analytical specification of E 282 expand Show data source
Linear Formula
(CH3CH2COO)2Ca expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02104987 external link
Crystalline
Hemicalcium Salt
Antifungal agent
Sigma Aldrich - 21230 external link
Packaging
1 kg in poly bottle
250 g in poly bottle
Sigma Aldrich - 18104 external link
Packaging
1 kg in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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