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

• ChemBase ID: 3846
• Molecular Formular: C16H34O5
• Molecular Mass: 306.43816
• Monoisotopic Mass: 306.24062419
• SMILES: CCCCCCCCOCCOCCOCCOCCO
• Canonical SMILES: CCCCCCCCOCCOCCOCCOCCO
• InChI: InChI=1S/C16H34O5/c1-2-3-4-5-6-7-9-18-11-13-20-15-16-21-14-12-19-10-8-17/h17H,2-16H2,1H3
• InChIKey: FEOZZFHAVXYAMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6,9,12-tetraoxaicosan-1-ol
• IUPAC Traditional name: 3,6,9,12-tetraoxaeicosan-1-ol
• Synonyms: C8E4; Octyl tetraethylene glycol ether; Octyltetraglycol; Tetraethylene glycol monooctyl ether; (Hydroxyethyloxy)Tri(Ethyloxy)Octane; TETRAETHYLENE GLYCOL MONOOCTYL ETHER; Detergent Screening Solution 12/Fluka kit no 66317; Tetraethyleneglycol monooctyl ether solution; Tetraethyleneglycol monooctyl ether 1 mM solution

Database IDs

• CAS Number: 19327-39-0
• EC Number: 231-791-2
• MDL Number: MFCD00043033
• Beilstein Number: 1781226
• PubChem SID: 24900138; 160967283; 24848032; 46506525
• PubChem CID: 5414

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.121156
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3956945
• LogD (pH = 7.4): 2.3956945
• Log P: 2.3956945
• Molar Refractivity: 84.7129 cm^3
• Polarizability: 33.60198 Å^3
• Polar Surface Area: 57.15 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.45
• LOG S: -4.08
• Solubility (Water): 2.56e-02 g/l

PROPERTIES

Physical Property

• Apperance: liquid
• Density: 0.969 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.449

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; R:36/37/38
• Safety Statements: 26-36; S:20-25-26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter; Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (GC); ≥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
• Product Line: BioXtra
• Linear Formula: CH3(CH2)7(OCH2CH2)4OH

DETAILS

MP Biomedicals - 02156786

Clear liquid
Reagent for solubilizing membrane proteins

DrugBank - DB04233

Drug information: experimental

Sigma Aldrich - T3394

Application
Reported to be useful in solubilizing membrane proteins.

Sigma Aldrich - 86698

Other Notes
Non-ionic detergent used in the crystallization of outer membrane proteins from E. coli1

REFERENCES

• Hayler, J.B. and Zulauf, M., Coll. Polymer Sci. , 260 : 1023, (1982).
• LeMaire, M., et al., Eur. J. Biochem. , 129 : 529, (1983).