sodium 2-{[2-(octadecanoyloxy)propanoyl]oxy}propanoate

• ChemBase ID: 129556
• Molecular Formular: C24H43NaO6
• Molecular Mass: 450.58439
• Monoisotopic Mass: 450.29573338
• SMILES: O=C(C(C)OC(=O)CCCCCCCCCCCCCCCCC)OC(C)C(=O)[O-].[Na+]
• Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)OC(C(=O)OC(C(=O)[O-])C)C.[Na+]
• InChI: InChI=1S/C24H44O6.Na/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)29-21(3)24(28)30-20(2)23(26)27;/h20-21H,4-19H2,1-3H3,(H,26,27);/q;+1/p-1
• InChIKey: ODFAPIRLUPAQCQ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-{[2-(octadecanoyloxy)propanoyl]oxy}propanoate
• IUPAC Traditional name: sodium 2-{[2-(octadecanoyloxy)propanoyl]oxy}propanoate
• Synonyms: octadecanoic acid, 2-(1-carboxyethoxy)-1-methyl-2-oxoethyl ester, sodium salt; sodium 2-{[2-(stearoyloxy)propanoyl]oxy}propanoate; sodium stearoyl lactylate; sodium stearoyl-2-lactylate; sodium stearyl-2-lactylate; sodium 2-stearoyllactylate; sodium stelate; stearoyl-2-lactylic acid, sodium salt; sodium alpha-(alpha-(stearoyloxy)propionyloxy)propionate; sodium 2-(1-carboxyethoxy)-1-methyl-2-oxoethyloctadecanoate; stearic acid, ester with lactate of lactic acid, sodium salt; stearic acid ester with lactic acid bimol. ester sodium salt; sodium 2-(1-carboxylatoethoxy)-1-methyl-2-oxoethyl stearate; Sodium stearoyl lactylate

Database IDs

• CAS Number: 25383-99-7
• EC Number: 246-929-7
• PubChem SID: 162223847
• PubChem CID: 23671849
• Chemspider ID: 8065662
• Wikipedia Title: Sodium_stearoyl_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: 22
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: dispersible in warm water
• Apperance: a white or cream-colored powder with a caramel odor
• Melting Point: 49°C
• Density: 1.063 g/cm^3