bis((2R,3R,4S)-2-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol); tris(octadec-9-enoic acid)

• ChemBase ID: 137870
• Molecular Formular: C66H126O16
• Molecular Mass: 1175.69704
• Monoisotopic Mass: 1174.90458795
• SMILES: CCCCCCCC/C=C/CCCCCCCC(=O)O.CCCCCCCC/C=C/CCCCCCCC(=O)O.CCCCCCCC/C=C/CCCCCCCC(=O)O.C1O[C@@H]([C@@H]([C@H]1O)O)[C@H](O)CO.C1O[C@@H]([C@@H]([C@H]1O)O)[C@H](O)CO
• Canonical SMILES: OC[C@H]([C@H]1OC[C@@H]([C@H]1O)O)O.OC[C@H]([C@H]1OC[C@@H]([C@H]1O)O)O.CCCCCCCC/C=C/CCCCCCCC(=O)O.CCCCCCCC/C=C/CCCCCCCC(=O)O.CCCCCCCC/C=C/CCCCCCCC(=O)O
• InChI: InChI=1S/3C18H34O2.2C6H12O5/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;2*7-1-3(8)6-5(10)4(9)2-11-6/h3*9-10H,2-8,11-17H2,1H3,(H,19,20);2*3-10H,1-2H2/t;;;2*3-,4+,5-,6-/m...11/s1
• InChIKey: SPFRYHCSFBFNTR-RKAXZRKWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis((2R,3R,4S)-2-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol); tris(octadec-9-enoic acid)
• IUPAC Traditional name: bis(1,4-dianhydrosorbitol); tris(9 octadecenoic acid)
• Synonyms: Arlacel® 83; Span® 83; Sorbitan sesquioleate; 山梨糖醇酐倍半油酸酯

Database IDs

• CAS Number: 8007-43-0
• EC Number: 232-360-1
• MDL Number: MFCD00151568
• PubChem SID: 162232131
• PubChem CID: 71310083

CALCULATED PROPERTIES

• Acid pKa: 4.9881673
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.155865
• LogD (pH = 7.4): 4.4022083
• Log P: 6.783798
• Molar Refractivity: 87.4022 cm^3
• Polarizability: 34.16541 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 49
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: 113 °C; 235 °F
• Density: 0.989 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.478(lit.)
• Vapor Pressure: 0.81 psi ( 20 °C)
• Hydrophilic Lipophilic Balance: 3

Safety Information

• RTECS: WG2934330
• German water hazard class: 1
• Safety Statements: 23-24/25

DETAILS

Sigma Aldrich - 388939

Legal Information
Arlacel is a registered trademark of Croda International PLC
Span is a registered trademark of Croda International PLC