2-(octyloxy)ethan-1-ol

• ChemBase ID: 156685
• Molecular Formular: C10H22O2
• Molecular Mass: 174.28048
• Monoisotopic Mass: 174.16197994
• SMILES: CCCCCCCCOCCO
• Canonical SMILES: CCCCCCCCOCCO
• InChI: InChI=1S/C10H22O2/c1-2-3-4-5-6-7-9-12-10-8-11/h11H,2-10H2,1H3
• InChIKey: ZQCIMPBZCZUDJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(octyloxy)ethan-1-ol
• IUPAC Traditional name: ethanol, 2-(octyloxy)-
• Synonyms: 2-(Octyloxy)ethanol; C8E1; Octylglycol; Ethylene glycol monooctyl ether

Database IDs

• CAS Number: 10020-43-6
• EC Number: 233-015-8
• MDL Number: MFCD00043070
• Beilstein Number: 1738549
• PubChem SID: 162250822
• PubChem CID: 82296

CALCULATED PROPERTIES

• Acid pKa: 15.12132
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.536621
• LogD (pH = 7.4): 2.536621
• Log P: 2.536621
• Molar Refractivity: 51.5824 cm^3
• Polarizability: 20.458063 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 0.880 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.436

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)7OCH2CH2OH