2-[(2R,3S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl octadecanoate

• ChemBase ID: 302243
• Molecular Formular: C24H46O6
• Molecular Mass: 430.61844
• Monoisotopic Mass: 430.32943919
• SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC([C@@H]1[C@H](C(CO1)O)O)O
• Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC([C@H]1OCC([C@@H]1O)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/t20?,21?,23-,24+/m0/s1
• InChIKey: HVUMOYIDDBPOLL-BRLSKQCNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2R,3S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl octadecanoate
• IUPAC Traditional name: 2-[(2R,3S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl octadecanoate
• Synonyms: Sorbitan monooctadecanoate; Span? 60; Sorbitan monostearate; 单硬脂酸酸脱水山梨(糖)酯

Database IDs

• CAS Number: 1338-41-6
• EC Number: 215-664-9
• MDL Number: MFCD00005366
• Merck Index: 148724

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

Physical Property

• Melting Point: 53-57°C
• Flash Point: >149°C(300°F)
• Density: 1.00

Safety Information

• RTECS: WG2933500
• TSCA Listed: 是

REFERENCES

• Span. is a registered trademark of ICI Group.
• Nonionic surfactant.