(propanoyloxy)calcio propanoate

• ChemBase ID: 102888
• Molecular Formular: C6H10CaO4
• Molecular Mass: 186.2192
• Monoisotopic Mass: 186.02049978
• 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

NAMES AND DATABASE IDS

Names

• 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

Database IDs

• CAS Number: 4075-81-4
• EC Number: 223-795-8
• MDL Number: MFCD00036137
• Beilstein Number: 3698682
• PubChem SID: 24850908; 162088301; 24852728
• PubChem CID: 2734981

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.643
• LogD (pH = 7.4): 0.643
• Log P: 0.643
• Molar Refractivity: 32.686 cm^3
• Polarizability: 16.136068 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: ca. 400 kg/m3 (bulk density)
• Vapor Pressure: Zero (does not form vapor)
• pH: 7.5-9.0 (20 °C, 10%); 7-9 (20 °C, 10%)

Safety Information

• Storage Condition: Room Temperature (15-30°C), Desiccate
• RTECS: UE8450000
• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97.0% (dry substance, NT); 99.0-100.5% (in dried substance)
• Impurities: ≤0.2% water insolubles; ≤10 mg/kg heavy metal (as Pb); ≤5.0% water (Karl Fischer); ≤6% water
• Cation Traces: As: ≤3 mg/kg; Cu: ≤25 mg/kg; Fe: ≤30 mg/kg; Hg: ≤1 mg/kg; Pb: ≤2 mg/kg; Zn: ≤25 mg/kg
• Antion Traces: fluoride (F-): ≤10 mg/kg
• Loss on Drying: ≤4% loss on drying, 105 °C, 4 h
• Quality: meets analytical specification of E 282
• Linear Formula: (CH3CH2COO)2Ca

DETAILS

MP Biomedicals - 02104987

Crystalline
Hemicalcium Salt
Antifungal agent

Sigma Aldrich - 21230

Packaging
1 kg in poly bottle
250 g in poly bottle

Sigma Aldrich - 18104

Packaging
1 kg in poly bottle