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

• ChemBase ID: 156288
• Molecular Formular: C12H26O4
• Molecular Mass: 234.33244
• Monoisotopic Mass: 234.18310931
• SMILES: CCCCCCOCCOCCOCCO
• Canonical SMILES: CCCCCCOCCOCCOCCO
• InChI: InChI=1S/C12H26O4/c1-2-3-4-5-7-14-9-11-16-12-10-15-8-6-13/h13H,2-12H2,1H3
• InChIKey: RGICCULPCWNRAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[2-(hexyloxy)ethoxy]ethoxy}ethan-1-ol
• IUPAC Traditional name: 2-{2-[2-(hexyloxy)ethoxy]ethoxy}ethanol
• Synonyms: C6E3; Hexyl triethylene glycol ether; Hexyltriglycol; Triethylene glycol monohexyl ether

Database IDs

• CAS Number: 25961-89-1
• EC Number: 247-372-2
• MDL Number: MFCD00056659
• Beilstein Number: 1757858
• PubChem SID: 162250426
• PubChem CID: 94362

CALCULATED PROPERTIES

• Acid pKa: 15.121156
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5535327
• LogD (pH = 7.4): 1.5535327
• Log P: 1.5535327
• Molar Refractivity: 64.4674 cm^3
• Polarizability: 25.542503 Å^3
• Polar Surface Area: 47.92 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 0.961 g/mL at 20 °C
• Refractive Index: n20/D 1.442

Safety Information

• RTECS: KL2712500
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (GC)
• 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)5(OCH2CH2)3OH