(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl (9Z)-octadec-9-enoate

• ChemBase ID: 134140
• Molecular Formular: C24H44O6
• Molecular Mass: 428.60256
• Monoisotopic Mass: 428.31378913
• SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H]([C@@H]1[C@@H]([C@H](CO1)O)O)O
• Canonical SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H]([C@H]1OC[C@@H]([C@H]1O)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/b10-9-/t20-,21+,23+,24+/m0/s1
• InChIKey: NWGKJDSIEKMTRX-AAZCQSIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl (9Z)-octadec-9-enoate
• IUPAC Traditional name: (2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl (9Z)-octadec-9-enoate
• Synonyms: Sorbitane monooleate; Span® 80

Database IDs

• CAS Number: 1338-43-8
• EC Number: 215-665-4
• MDL Number: MFCD00080948
• PubChem SID: 24899720; 162228417
• PubChem CID: 9920342

CALCULATED PROPERTIES

• Acid pKa: 12.746294
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 4.8799543
• 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

PROPERTIES

Physical Property

• Flash Point: >113 °C; >235.4 °F

Safety Information

• RTECS: WG2932400
• German water hazard class: 1
• Personal Protective Equipment: Eyeshields, Gloves

DETAILS

Sigma Aldrich - S6760

Other Notes
Fatty acid composition: Oleic acid (C18:1) ≤ 60%; balance primarily linoleic (C18:2), linolenic (C18:3) and palmitic (C16:0) acids.
包装
1 L in poly bottle
250 mL in poly bottle
法律信息
Span is a registered trademark of Croda International PLC