calcium dioctadecanoate

• ChemBase ID: 126354
• Molecular Formular: C36H70CaO4
• Molecular Mass: 607.0166
• Monoisotopic Mass: 606.4900017
• SMILES: [Ca+2].[O-]C(=O)CCCCCCCCCCCCCCCCC.[O-]C(=O)CCCCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].[Ca+2]
• InChI: InChI=1S/2C18H36O2.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2*2-17H2,1H3,(H,19,20);/q;;+2/p-2
• InChIKey: CJZGTCYPCWQAJB-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: calcium dioctadecanoate
• IUPAC Traditional name: calcium bis(n-octadecanoate)
• Synonyms: E470; Calcium stearate; Calcium stearate; 硬脂酸钙盐

Database IDs

• CAS Number: 1592-23-0
• EC Number: 216-472-8
• MDL Number: MFCD00036390
• Merck Index: 141703
• PubChem SID: 162220689
• PubChem CID: 15324
• Chemspider ID: 14587
• Unique Ingredient Identifier: 776XM7047L
• Wikipedia Title: Calcium_stearate

CALCULATED PROPERTIES

• Acid pKa: 4.9520197
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.4899144
• LogD (pH = 7.4): 4.7307796
• Log P: 7.14572
• Molar Refractivity: 97.1227 cm^3
• Polarizability: 34.295197 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 32
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: 0.004 g/100 mL (15 °C) in water; Insoluble in alcohol and ether. Soluble in hot pyridine; soluble in hot pyridine ; slightly soluble in oil ; insoluble in alcohol, ether
• Apperance: Powder; white to yellowish-white powder
• Melting Point: 155 °C; 179-180°C
• Density: 1.08 g/cm^3

Safety Information

• TSCA Listed: 是