2-[2-(octyloxy)ethoxy]ethan-1-ol

• ChemBase ID: 156676
• Molecular Formular: C12H26O3
• Molecular Mass: 218.33304
• Monoisotopic Mass: 218.18819469
• SMILES: CCCCCCCCOCCOCCO
• Canonical SMILES: CCCCCCCCOCCOCCO
• InChI: InChI=1S/C12H26O3/c1-2-3-4-5-6-7-9-14-11-12-15-10-8-13/h13H,2-12H2,1H3
• InChIKey: NDSYZZUVPRGESW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(octyloxy)ethoxy]ethan-1-ol
• IUPAC Traditional name: 2-[2-(octyloxy)ethoxy]ethanol
• Synonyms: 2-(2-Octyloxyethoxy)ethanol; C8E2; Octyldiglycol; Diethylene glycol monooctyl ether

Database IDs

• CAS Number: 19327-37-8
• MDL Number: MFCD00043069
• Beilstein Number: 1750726
• PubChem SID: 162250813
• PubChem CID: 2723691

CALCULATED PROPERTIES

• Acid pKa: 15.121156
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4896455
• LogD (pH = 7.4): 2.4896455
• Log P: 2.4896455
• Molar Refractivity: 62.6259 cm^3
• Polarizability: 24.83477 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 0.919 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.441

Safety Information

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

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
• Linear Formula: CH3(CH2)7(OCH2CH2)2OH