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

• ChemBase ID: 156271
• Molecular Formular: C24H50O4
• Molecular Mass: 402.6514
• Monoisotopic Mass: 402.37091008
• SMILES: CCCCCCCCCCCCCCCCCCOCCOCCOCCO
• Canonical SMILES: CCCCCCCCCCCCCCCCCCOCCOCCOCCO
• InChI: InChI=1S/C24H50O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-26-21-23-28-24-22-27-20-18-25/h25H,2-24H2,1H3
• InChIKey: KPRFGGDCSHOVQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[2-(octadecyloxy)ethoxy]ethoxy}ethan-1-ol
• IUPAC Traditional name: 2-{2-[2-(octadecyloxy)ethoxy]ethoxy}ethanol
• Synonyms: C18E3; Octadecyl triethylene glycol ether; Octadecyltriglycol; Triethylene glycol monooctadecyl ether

Database IDs

• CAS Number: 4439-32-1
• MDL Number: MFCD00043358
• Beilstein Number: 1913028
• PubChem SID: 162250409
• PubChem CID: 4172276

CALCULATED PROPERTIES

• Acid pKa: 15.121156
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 6.8883567
• LogD (pH = 7.4): 6.8883567
• Log P: 6.8883567
• Molar Refractivity: 119.6794 cm^3
• Polarizability: 47.630432 Å^3
• Polar Surface Area: 47.92 Å^2
• Rotatable Bonds: 25
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 43-44 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥99.0% (TLC)
• 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)17(OCH2CH2)3OH