2-(3,4-dihydroxyoxolan-2-yl)-2-hydroxyethyl octadecanoate

• ChemBase ID: 106081
• Molecular Formular: C24H46O6
• Molecular Mass: 430.61844
• Monoisotopic Mass: 430.32943919
• SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(O)C1OCC(O)C1O
• Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(C1OCC(C1O)O)O
• InChI: InChI=1S/C24H46O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)29-19-21(26)24-23(28)20(25)18-30-24/h20-21,23-26,28H,2-19H2,1H3
• InChIKey: HVUMOYIDDBPOLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dihydroxyoxolan-2-yl)-2-hydroxyethyl octadecanoate
• IUPAC Traditional name: sorbitan monostearate
• Synonyms: Span 60; SORBITAN MONOSTEARATE

Database IDs

• CAS Number: 1338-41-6
• EC Number: 215-664-9
• PubChem SID: 162087185
• PubChem CID: 3793749

CALCULATED PROPERTIES

• Acid pKa: 12.746294
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 5.241876
• LogD (pH = 7.4): 5.241874
• Log P: 5.241876
• Molar Refractivity: 117.6869 cm^3
• Polarizability: 47.5313 Å^3
• Polar Surface Area: 96.22 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: WG2933500

DETAILS

MP Biomedicals - 02198997

Fatty acid composition:
Stearic acid (C18:0) ~50%; balance primarily palmitic acid (C16:0)