3,6,9,12-tetraoxaoctacosan-1-ol

• ChemBase ID: 132111
• Molecular Formular: C24H50O5
• Molecular Mass: 418.6508
• Monoisotopic Mass: 418.3658247
• SMILES: CCCCCCCCCCCCCCCCOCCOCCOCCOCCO
• Canonical SMILES: CCCCCCCCCCCCCCCCOCCOCCOCCOCCO
• InChI: InChI=1S/C24H50O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-26-19-21-28-23-24-29-22-20-27-18-16-25/h25H,2-24H2,1H3
• InChIKey: CACXEVGZNASLOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6,9,12-tetraoxaoctacosan-1-ol
• IUPAC Traditional name: 3,6,9,12-tetraoxaoctacosan-1-ol
• Synonyms: Hexadecyltetraglycol; Tetraethylene glycol monohexadecyl ether; C16E4; Hexadecyl tetraethylene glycol ether

Database IDs

• CAS Number: 5274-63-5
• MDL Number: MFCD00043361
• Beilstein Number: 1881396
• PubChem SID: 24888717; 162226388
• PubChem CID: 4186235

CALCULATED PROPERTIES

• Acid pKa: 15.121156
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.952244
• LogD (pH = 7.4): 5.952244
• Log P: 5.952244
• Molar Refractivity: 121.5209 cm^3
• Polarizability: 48.31835 Å^3
• Polar Surface Area: 57.15 Å^2
• Rotatable Bonds: 26
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 37-38 °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
• Linear Formula: CH3(CH2)15(OCH2CH2)4OH