3,6,9,12,15,18-hexaoxaoctacosan-1-ol

• ChemBase ID: 131842
• Molecular Formular: C22H46O7
• Molecular Mass: 422.59644
• Monoisotopic Mass: 422.32435381
• SMILES: CCCCCCCCCCOCCOCCOCCOCCOCCOCCO
• Canonical SMILES: CCCCCCCCCCOCCOCCOCCOCCOCCOCCO
• InChI: InChI=1S/C22H46O7/c1-2-3-4-5-6-7-8-9-11-24-13-15-26-17-19-28-21-22-29-20-18-27-16-14-25-12-10-23/h23H,2-22H2,1H3
• InChIKey: GLGQRQQFWLTGES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6,9,12,15,18-hexaoxaoctacosan-1-ol
• IUPAC Traditional name: 3,6,9,12,15,18-hexaoxaoctacosan-1-ol
• Synonyms: Detergent Screening Solution 17/Fluka kit no 66317; Hexaethyleneglycol monodecyl ether solution; Hexaethyleneglycol monodecyl ether 1 mM solution; C10E6; Decylhexaglycol; Hexaethylene glycol monodecyl ether

Database IDs

• CAS Number: 5168-89-8
• MDL Number: MFCD00043367
• Beilstein Number: 1801568
• PubChem SID: 162226119; 24845443; 24874132
• PubChem CID: 165293

CALCULATED PROPERTIES

• Acid pKa: 15.121156
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 3.1908808
• LogD (pH = 7.4): 3.1908808
• Log P: 3.1908808
• Molar Refractivity: 116.0019 cm^3
• Polarizability: 46.048164 Å^3
• Polar Surface Area: 75.61 Å^2
• Rotatable Bonds: 26
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 0.987 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.455

Safety Information

• RTECS: MP4780265
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-41
• Safety Statements: 26-39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥99.0% (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
• Product Line: BioXtra
• Linear Formula: CH3(CH2)9(OCH2CH2)6OH