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

• ChemBase ID: 302271
• Molecular Formular: C18H34O6
• Molecular Mass: 346.45896
• Monoisotopic Mass: 346.23553881
• SMILES: CCCCCCCCCCCC(=O)OCC(C1C(C(CO1)O)O)O
• Canonical SMILES: CCCCCCCCCCCC(=O)OCC(C1OCC(C1O)O)O
• InChI: InChI=1S/C18H34O6/c1-2-3-4-5-6-7-8-9-10-11-16(21)23-13-15(20)18-17(22)14(19)12-24-18/h14-15,17-20,22H,2-13H2,1H3
• InChIKey: LWZFANDGMFTDAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dihydroxyoxolan-2-yl)-2-hydroxyethyl dodecanoate
• IUPAC Traditional name: sorbitan monolaurate
• Synonyms: Sorbitan monododecanoate; Span? 20; Sorbitan monolaurate; 单月桂酸脱水山梨(糖)酯

Database IDs

• CAS Number: 1338-39-2
• EC Number: 215-663-3
• MDL Number: MFCD00005365
• Merck Index: 148724

CALCULATED PROPERTIES

• Acid pKa: 12.746294
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.5744638
• LogD (pH = 7.4): 2.574462
• Log P: 2.574464
• Molar Refractivity: 90.0809 cm^3
• Polarizability: 36.516968 Å^3
• Polar Surface Area: 96.22 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110°C(230°F)
• Density: 1.032
• Refractive Index: 1.4740

Safety Information

• RTECS: WG2920000
• TSCA Listed: 是

REFERENCES

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