2-{2-[2-(dodecyloxy)ethoxy]ethoxy}ethan-1-ol

• ChemBase ID: 130958
• Molecular Formular: C18H38O4
• Molecular Mass: 318.49192
• Monoisotopic Mass: 318.2770097
• SMILES: CCCCCCCCCCCCOCCOCCOCCO
• Canonical SMILES: CCCCCCCCCCCCOCCOCCOCCO
• InChI: InChI=1S/C18H38O4/c1-2-3-4-5-6-7-8-9-10-11-13-20-15-17-22-18-16-21-14-12-19/h19H,2-18H2,1H3
• InChIKey: FKMHSNTVILORFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[2-(dodecyloxy)ethoxy]ethoxy}ethan-1-ol
• IUPAC Traditional name: 2-{2-[2-(dodecyloxy)ethoxy]ethoxy}ethanol
• Synonyms: C12E3; Dodecyl triethylene glycol ether; Dodecyltriglycol; Polyoxyethylene (3) lauryl ether; Triethylene glycol monododecyl ether; Detergent Screening Solution 11/Fluka kit no 66317; Triethyleneglycol monododecyl ether solution; Triethyleneglycol monododecyl ether 1 mM solution

Database IDs

• CAS Number: 3055-94-5
• EC Number: 221-280-2; 231-791-2
• MDL Number: MFCD00042659
• Beilstein Number: 1779029
• PubChem SID: 162225236; 24898946; 24846122
• PubChem CID: 76458

CALCULATED PROPERTIES

• Acid pKa: 15.121156
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.220945
• LogD (pH = 7.4): 4.220945
• Log P: 4.220945
• Molar Refractivity: 92.0734 cm^3
• Polarizability: 36.57614 Å^3
• Polar Surface Area: 47.92 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 0.927 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.451

Safety Information

• RTECS: KK7870000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2; 3
• Risk Statements: 36
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: 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
• Linear Formula: CH3(CH2)11(OCH2CH2)3OH

DETAILS

Sigma Aldrich - 90447

Other Notes
Non-ionic surfactant. In studies of membrane lipid composition in Acholeplasma laidlawii1