(2R)-2-[(2R,3R,4S)-3,4-bis(octadec-9-enoyloxy)oxolan-2-yl]-2-hydroxyethyl octadec-9-enoate

• ChemBase ID: 156760
• Molecular Formular: C60H108O8
• Molecular Mass: 957.49472
• Monoisotopic Mass: 956.80442042
• SMILES: CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H]([C@@H]1[C@@H]([C@H](CO1)OC(=O)CCCCCCC/C=C/CCCCCCCC)OC(=O)CCCCCCC/C=C/CCCCCCCC)O
• Canonical SMILES: CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H]([C@H]1OC[C@@H]([C@H]1OC(=O)CCCCCCC/C=C/CCCCCCCC)OC(=O)CCCCCCC/C=C/CCCCCCCC)O
• InChI: InChI=1S/C60H108O8/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-56(62)65-52-54(61)59-60(68-58(64)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)55(53-66-59)67-57(63)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,54-55,59-61H,4-24,31-53H2,1-3H3/t54-,55+,59-,60-/m1/s1
• InChIKey: ZBNRGEMZNWHCGA-LLPUSWRMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-[(2R,3R,4S)-3,4-bis(octadec-9-enoyloxy)oxolan-2-yl]-2-hydroxyethyl octadec-9-enoate
• IUPAC Traditional name: (2R)-2-[(2R,3R,4S)-3,4-bis(octadec-9-enoyloxy)oxolan-2-yl]-2-hydroxyethyl octadec-9-enoate
• Synonyms: Sorbitan trioleate; Span® 85; Span® 85

Database IDs

• CAS Number: 26266-58-0
• EC Number: 247-569-3
• MDL Number: MFCD00133820
• PubChem SID: 24888385; 162250897
• PubChem CID: 71312358

CALCULATED PROPERTIES

• Acid pKa: 13.310578
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 19.776493
• LogD (pH = 7.4): 19.776493
• Log P: 19.776493
• Molar Refractivity: 286.6235 cm^3
• Polarizability: 113.411804 Å^3
• Polar Surface Area: 108.36 Å^2
• Rotatable Bonds: 53
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: 113 °C; 235.4 °F
• Density: 0.94 g/mL at 20 °C; 0.956 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.476(lit.)
• Viscosity: 200-300 mPa.s(20 °C)
• Hydrophilic Lipophilic Balance: 1.8±1.1

Safety Information

• RTECS: WG2934550
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Description: non-ionic
• Empirical Formula (Hill Notation): C60H108O8

DETAILS

Sigma Aldrich - 85549

Legal Information
Span is a registered trademark of Croda International PLC