(2Ca)calcio(1+) ion bis(2-{[2-(octadecanoyloxy)propanoyl]oxy}propanoate)

• ChemBase ID: 126355
• Molecular Formular: C48H86CaO12-
• Molecular Mass: 855.18924
• Monoisotopic Mass: 854.61192819
• SMILES: O=C(C(C)OC(=O)CCCCCCCCCCCCCCCCC)OC(C)C(=O)[O-].O=C(C(C)OC(=O)CCCCCCCCCCCCCCCCC)OC(C)C(=O)[O-].[2Ca+]
• Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)OC(C(=O)OC(C(=O)[O-])C)C.CCCCCCCCCCCCCCCCCC(=O)OC(C(=O)OC(C(=O)[O-])C)C.[2Ca+]
• InChI: InChI=1S/2C24H44O6.Ca/c2*1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)29-21(3)24(28)30-20(2)23(26)27;/h2*20-21H,4-19H2,1-3H3,(H,26,27);/q;;+1/p-2/i;;1-38
• InChIKey: OXYIKDRSBSFIKX-DJIRUGNYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2Ca)calcio(1+) ion bis(2-{[2-(octadecanoyloxy)propanoyl]oxy}propanoate)
• IUPAC Traditional name: (^2Ca)calcio(1+) ion bis(2-{[2-(octadecanoyloxy)propanoyl]oxy}propanoate)
• Synonyms: octadecanoic acid, 2-(1-carboxyethoxy)-1-methyl-2-oxoethyl ester, calcium salt; calcium bis(2-{[2-(stearoyloxy)propanoyl]oxy}propanoate); calcium verate; calcium stearoyl lactylate; calcium stearoyl-2-lactylate; calcium stearyl-2-lactylate; calcium stelate; stearoyl-2-lactylic acid, calcium salt; calcium alpha-(alpha-(stearoyloxy)propionyloxy)propionate; calcium 2-(1-carboxyethoxy)-1-methyl-2-oxoethyloctadecanoate; stearic acid, ester with lactate of lactic acid, calcium salt; stearic acid ester with lactic acid bimol. ester calcium salt; calcium bis(2-(1-carboxylatoethoxy)-1-methyl-2-oxoethyl) distearate; Calcium stearoyl-2-lactylate

Database IDs

• CAS Number: 5793-94-2
• EC Number: 227-335-7
• PubChem CID: 22037
• Chemspider ID: 20709
• Wikipedia Title: Calcium_stearoyl-2-lactylate

CALCULATED PROPERTIES

• Acid pKa: 3.4869025
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.52674
• LogD (pH = 7.4): 4.1517477
• Log P: 7.5310035
• Molar Refractivity: 127.8179 cm^3
• Polarizability: 46.875584 Å^3
• Polar Surface Area: 92.73 Å^2
• Rotatable Bonds: 44
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: sparingly soluble in water
• Apperance: a cream-colored nonhygroscopic powder with a caramel odor
• Melting Point: 45 °C