3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60-icosaoxahexaheptacontan-1-ol

• ChemBase ID: 153668
• Molecular Formular: C56H114O21
• Molecular Mass: 1123.49176
• Monoisotopic Mass: 1122.78526067
• SMILES: CCCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO
• Canonical SMILES: CCCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO
• InChI: InChI=1S/C56H114O21/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-58-19-21-60-23-25-62-27-29-64-31-33-66-35-37-68-39-41-70-43-45-72-47-49-74-51-53-76-55-56-77-54-52-75-50-48-73-46-44-71-42-40-69-38-36-67-34-32-65-30-28-63-26-24-61-22-20-59-18-16-57/h57H,2-56H2,1H3
• InChIKey: NLMKTBGFQGKQEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60-icosaoxahexaheptacontan-1-ol
• IUPAC Traditional name: 3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60-icosaoxahexaheptacontan-1-ol
• Synonyms: Polyoxyethylene (20) cetyl ether; Polyethylene glycol hexadecyl ether; Brij® 58; 聚乙二醇十六烷基醚

Database IDs

• CAS Number: 9004-95-9
• MDL Number: MFCD00080892
• Beilstein Number: 1899885
• PubChem SID: 24898715; 24849847; 162247807
• PubChem CID: 2724259

CALCULATED PROPERTIES

• Acid pKa: 15.121156
• H Acceptors: 21
• H Donor: 1
• LogD (pH = 5.5): 5.200636
• LogD (pH = 7.4): 5.200636
• Log P: 5.200636
• Molar Refractivity: 298.2169 cm^3
• Polarizability: 118.50353 Å^3
• Polar Surface Area: 204.83 Å^2
• Rotatable Bonds: 74
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: ~38 °C; 41-49 °C
• Flash Point: 150 °C; 302 °F
• Critical Micelle Concentration: 0.08 mM(20-25°C)
• Aggregation Number of Micelle: 70
• Transition Temperature: cloud point >100 °C
• Hydrophilic Lipophilic Balance: 15.7; 16

Safety Information

• RTECS: TR1581470
• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Description: non-ionic
• Mol. Weight: average Mn ~1124; micellar avg mol wt 79,000
• Linear Formula: HO(CH2CH2O)20C16H33

DETAILS

Sigma Aldrich - P5884

Application
Non-ionic detergent for protein extraction, permeabilization of cells; may be used in the preparation of yeast spheroplasts.
Packaging
1 kg in poly bottle
100, 500 g in poly bottle
Legal Information
Brij is a registered trademark of Croda International PLC

Sigma Aldrich - 16004

Legal Information
Brij is a registered trademark of Croda International PLC