calcium dipropanoate

• ChemBase ID: 109341
• Molecular Formular: C6H10CaO4
• Molecular Mass: 186.2192
• Monoisotopic Mass: 186.02049978
• SMILES: [Ca+2].CCC(=O)[O-].CCC(=O)[O-]
• Canonical SMILES: CCC(=O)[O-].CCC(=O)[O-].[Ca+2]
• 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: calcium dipropanoate
• IUPAC Traditional name: calcium(2+) dipropionate; calcium dipropionate
• Synonyms: CALCIUM PROPIONATE; Calcium propionate; Mycoban; Calcium propanoate; Propionic acid calcium salt hydrate; Calcium propionate hydrate; 丙酸钙水合物

Database IDs

• CAS Number: 4075-81-4
• EC Number: 223-795-8
• MDL Number: MFCD00167354
• Merck Index: 141698
• PubChem SID: 162094774
• PubChem CID: 19999
• Chemspider ID: 18840
• Wikipedia Title: Calcium_propanoate

CALCULATED PROPERTIES

• Acid pKa: 4.754671
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.3392157
• LogD (pH = 7.4): -2.115821
• Log P: 0.47719014
• Molar Refractivity: 28.1077 cm^3
• Polarizability: 6.7159452 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 49 g/100 mL (0 °C) ; 55.8 g/100 mL (100 °C) in water; slightly soluble in methanol, ethanol ; insoluble in acetone, benzene
• Apperance: White crystalline solid
• Melting Point: >300°C

Safety Information

• RTECS: UE8450000
• TSCA Listed: 是

Product Information

• Purity: 97%

DETAILS

MP Biomedicals - 05210698

MP Biomedicals Rare Chemical collection