2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl octadecanoate

• ChemBase ID: 155404
• Molecular Formular: C24H46O6
• Molecular Mass: 430.61844
• Monoisotopic Mass: 430.32943919
• SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC([C@@H]1[C@@H]([C@H](CO1)O)O)O
• Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC([C@H]1OC[C@@H]([C@H]1O)O)O
• InChI: InChI=1S/C24H46O6/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/h20-21,23-26,28H,2-19H2,1H3/t20-,21?,23+,24+/m0/s1
• InChIKey: HVUMOYIDDBPOLL-XGKPLOKHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl octadecanoate
• IUPAC Traditional name: 2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl octadecanoate
• Synonyms: Sorbitane monostearate; Span® 60

Database IDs

• CAS Number: 1338-41-6
• EC Number: 215-664-9
• MDL Number: MFCD00005366
• PubChem SID: 162249542; 24899728
• PubChem CID: 13267937

CALCULATED PROPERTIES

• Acid pKa: 12.746294
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 5.241876
• LogD (pH = 7.4): 5.241874
• Log P: 5.241876
• Molar Refractivity: 117.6869 cm^3
• Polarizability: 47.5313 Å^3
• Polar Surface Area: 96.22 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: >113 °C; >235.4 °F

Safety Information

• RTECS: WG2933500
• German water hazard class: 1
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Description: non-ionic
• Classification: Derivatives & analogs of Natural Compounds

DETAILS

Sigma Aldrich - S7010

Other Notes
Fatty acid composition: Stearic acid (C18:0) approx. 50%; balance primarily palmitic acid (C16:0).
Packaging
1 kg in poly bottle
250 g in poly bottle
Legal Information
Span is a registered trademark of Croda International PLC