3,6,9,12,15-pentaoxahentriacontan-1-ol

• ChemBase ID: 155924
• Molecular Formular: C26H54O6
• Molecular Mass: 462.70336
• Monoisotopic Mass: 462.39203945
• SMILES: CCCCCCCCCCCCCCCCOCCOCCOCCOCCOCCO
• Canonical SMILES: CCCCCCCCCCCCCCCCOCCOCCOCCOCCOCCO
• InChI: InChI=1S/C26H54O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-28-19-21-30-23-25-32-26-24-31-22-20-29-18-16-27/h27H,2-26H2,1H3
• InChIKey: CJZQCJWPIYNMQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6,9,12,15-pentaoxahentriacontan-1-ol
• IUPAC Traditional name: 3,6,9,12,15-pentaoxahentriacontan-1-ol
• Synonyms: C16E5; Hexadecyl pentaethylene glycol ether; Hexadecylpentaglycol; Polyoxyethylene (5) cetyl ether; Pentaethylene glycol monohexadecyl ether

Database IDs

• CAS Number: 4478-97-1
• MDL Number: MFCD00043365
• Beilstein Number: 2287681
• PubChem SID: 24886994; 162250062
• PubChem CID: 4064324

CALCULATED PROPERTIES

• Acid pKa: 15.121156
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 5.905268
• LogD (pH = 7.4): 5.905268
• Log P: 5.905268
• Molar Refractivity: 132.5644 cm^3
• Polarizability: 52.69597 Å^3
• Polar Surface Area: 66.38 Å^2
• Rotatable Bonds: 29
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 39-40 °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
• Product Line: BioXtra
• Linear Formula: CH3(CH2)15(OCH2CH2)5OH