2-(3,4-dihydroxyoxolan-2-yl)-2-hydroxyethyl octadec-9-enoate

• ChemBase ID: 106080
• Molecular Formular: C24H44O6
• Molecular Mass: 428.60256
• Monoisotopic Mass: 428.31378913
• SMILES: CCCCCCCC/C=C/CCCCCCCC(=O)OCC(O)C1OCC(O)C1O
• Canonical SMILES: CCCCCCCC/C=C/CCCCCCCC(=O)OCC(C1OCC(C1O)O)O
• InChI: InChI=1S/C24H44O6/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/h9-10,20-21,23-26,28H,2-8,11-19H2,1H3
• InChIKey: NWGKJDSIEKMTRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dihydroxyoxolan-2-yl)-2-hydroxyethyl octadec-9-enoate
• IUPAC Traditional name: 2-(3,4-dihydroxyoxolan-2-yl)-2-hydroxyethyl octadec-9-enoate
• Synonyms: Span 80; SORBITAN MONOOLEATE

Database IDs

• CAS Number: 1338-43-8
• EC Number: 215-665-4
• PubChem SID: 162092714
• PubChem CID: 5385498

CALCULATED PROPERTIES

• LogD (pH = 7.4): 4.8799524
• Log P: 4.8799543
• Molar Refractivity: 118.8035 cm^3
• Polarizability: 47.28733 Å^3
• Polar Surface Area: 96.22 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: true
• Acid pKa: 12.746294
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 4.8799543

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: WG2932400

DETAILS

MP Biomedicals - 02198996

Fatty acid composition:
Oliec acid (C18:1) ~75%, balance primarily linoleic (C18:2), linolenic (C18:3) and Palmitic (C16:0) acids.