3,6,9,12-tetraoxatetracosan-1-ol

• ChemBase ID: 155111
• Molecular Formular: C20H42O5
• Molecular Mass: 362.54448
• Monoisotopic Mass: 362.30322444
• SMILES: CCCCCCCCCCCCOCCOCCOCCOCCO
• Canonical SMILES: CCCCCCCCCCCCOCCOCCOCCOCCO
• InChI: InChI=1S/C20H42O5/c1-2-3-4-5-6-7-8-9-10-11-13-22-15-17-24-19-20-25-18-16-23-14-12-21/h21H,2-20H2,1H3
• InChIKey: WPMWEFXCIYCJSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6,9,12-tetraoxatetracosan-1-ol
• IUPAC Traditional name: 3,6,9,12-tetraoxatetracosan-1-ol
• Synonyms: Polyoxyethylene (4) lauryl ether; Polyethylene glycol dodecyl ether; Brij® L4; C12E4; Dodecyl tetraethylene glycol ether; Dodecyltetraglycol; Tetraethylene glycol monododecyl ether; 四聚乙二醇单月桂醚

Database IDs

• CAS Number: 5274-68-0; 9002-92-0
• EC Number: 226-097-1
• MDL Number: MFCD00043063
• Beilstein Number: 1791369
• PubChem SID: 162249249; 24888716; 24898534; 24854130
• PubChem CID: 78933

CALCULATED PROPERTIES

• Acid pKa: 15.121156
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.1739693
• LogD (pH = 7.4): 4.1739693
• Log P: 4.1739693
• Molar Refractivity: 103.1169 cm^3
• Polarizability: 40.955414 Å^3
• Polar Surface Area: 57.15 Å^2
• Rotatable Bonds: 22
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 113 °C; 235.4 °F
• Density: 0.946 g/mL at 20 °C(lit.); 0.95 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.451(lit.); n20/D 1.453
• Hydrophilic Lipophilic Balance: 9

Safety Information

• RTECS: MD0875000
• European Hazard Symbols: Nature polluting (N); Irritant (Xi); Harmful (Xn)
• UN Number: 3082
• German water hazard class: 2; 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-38-41; 36/37/38-50/53
• Safety Statements: 26-36/37/39; 26-36-60-61
• GHS Pictograms: GHS05; GHS07; GHS09
• GHS Signal Word: Danger; Warning
• GHS Hazard statements: H302-H315-H318; H315-H319-H335-H410
• GHS Precautionary statements: P261-P273-P305 + P351 + P338-P501; P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3082 9/PG 3

Product Information

• Purity: ≥98.0% (GC)
• Description: non-ionic
• Cation Traces: Ca: ≤50 mg/kg; Cd: ≤50 mg/kg; Co: ≤50 mg/kg; Cr: ≤50 mg/kg; Cu: ≤50 mg/kg; Fe: ≤50 mg/kg; K: ≤50 mg/kg; Mg: ≤50 mg/kg; Mn: ≤50 mg/kg; Na: ≤50 mg/kg; Ni: ≤50 mg/kg; Pb: ≤50 mg/kg; Zn: ≤50 mg/kg
• Mol. Weight: average Mn ~362
• Product Line: BioXtra
• Linear Formula: (C20H42O5)n; CH3(CH2)11(OCH2CH2)4OH

DETAILS

Sigma Aldrich - P4391

Packaging
1 kg in poly bottle
100, 500 g in poly bottle
Legal Information
Brij is a registered trademark of Uniqema Americas LLC

Sigma Aldrich - 235989

Packaging
1 L in poly bottle
5, 100 mL in poly bottle
Legal Information
Brij is a registered trademark of Uniqema Americas LLC