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

• ChemBase ID: 148349
• Molecular Formular: C22H42O6
• Molecular Mass: 402.56528
• Monoisotopic Mass: 402.29813906
• SMILES: CCCCCCCCCCCCCCCC(=O)OCC([C@@H]1[C@@H]([C@H](CO1)O)O)O
• Canonical SMILES: CCCCCCCCCCCCCCCC(=O)OCC([C@H]1OC[C@@H]([C@H]1O)O)O
• InChI: InChI=1S/C22H42O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(25)27-17-19(24)22-21(26)18(23)16-28-22/h18-19,21-24,26H,2-17H2,1H3/t18-,19?,21+,22+/m0/s1
• InChIKey: IYFATESGLOUGBX-NDUCAMMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl hexadecanoate
• IUPAC Traditional name: 2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl hexadecanoate
• Synonyms: Span® 40; Sorbitan monopalmitate; Sorbitan monopalmitate; Span® 40; 脱水山梨醇单棕榈酸酯; 脱水山梨醇单棕榈酸酯

Database IDs

• CAS Number: 26266-57-9
• EC Number: 247-568-8
• MDL Number: MFCD00080946
• PubChem SID: 162242525; 24864252
• PubChem CID: 70687305

CALCULATED PROPERTIES

• Acid pKa: 12.746294
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 4.3527384
• LogD (pH = 7.4): 4.3527365
• Log P: 4.352739
• Molar Refractivity: 108.4849 cm^3
• Polarizability: 43.856594 Å^3
• Polar Surface Area: 96.22 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 46-47 °C(lit.)
• Flash Point: 113 °C; 235 °F; 235.4 °F
• Hydrophilic Lipophilic Balance: 6; 6.7±1.0

Safety Information

• RTECS: WG2932900
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Description: non-ionic
• Empirical Formula (Hill Notation): C22H42O6

DETAILS

Sigma Aldrich - 388920

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

Sigma Aldrich - 85545

Legal Information
Span is a registered trademark of Croda International PLC