(2R)-2-[(2R,3R,4S)-3,4-bis(octadecanoyloxy)oxolan-2-yl]-2-hydroxyethyl octadecanoate

• ChemBase ID: 153473
• Molecular Formular: C60H114O8
• Molecular Mass: 963.54236
• Monoisotopic Mass: 962.85137061
• SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H]([C@@H]1[C@@H]([C@H](CO1)OC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC)O
• Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H]([C@H]1OC[C@@H]([C@H]1OC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC)O
• InChI: InChI=1S/C60H114O8/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/h54-55,59-61H,4-53H2,1-3H3/t54-,55+,59-,60-/m1/s1
• InChIKey: IDGUCWCSGWRLPK-LLPUSWRMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-[(2R,3R,4S)-3,4-bis(octadecanoyloxy)oxolan-2-yl]-2-hydroxyethyl octadecanoate
• IUPAC Traditional name: (2R)-2-[(2R,3R,4S)-3,4-bis(octadecanoyloxy)oxolan-2-yl]-2-hydroxyethyl octadecanoate
• Synonyms: Sorbitan tristearate; Sorbitane tristearate; Span® 65

Database IDs

• CAS Number: 26658-19-5
• EC Number: 247-891-4
• MDL Number: MFCD00151165
• PubChem SID: 162247612
• PubChem CID: 70685120

CALCULATED PROPERTIES

• Acid pKa: 13.310578
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 20.862259
• LogD (pH = 7.4): 20.862257
• Log P: 20.862259
• Molar Refractivity: 283.2737 cm^3
• Polarizability: 114.12802 Å^3
• Polar Surface Area: 108.36 Å^2
• Rotatable Bonds: 56
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: 150 °C; 302 °F
• Hydrophilic Lipophilic Balance: 2.1±1.0

Safety Information

• German water hazard class: 1
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Description: non-ionic

DETAILS

Sigma Aldrich - S2028

Other Notes
Fatty acid composition:stearic acid (C18:0) approx. 50%; balance primarily palmitic acid (C16:0).
Legal Information
Span is a registered trademark of Croda International PLC

Sigma Aldrich - 85547

Packaging
1 kg in poly bottle
250 g in poly bottle
Legal Information
Span is a registered trademark of Croda International PLC