3,6,9,12,15,18,21-heptaoxaheptatriacontan-1-ol

• ChemBase ID: 156671
• Molecular Formular: C30H62O8
• Molecular Mass: 550.80848
• Monoisotopic Mass: 550.44446894
• SMILES: CCCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCO
• Canonical SMILES: CCCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCO
• InChI: InChI=1S/C30H62O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-32-19-21-34-23-25-36-27-29-38-30-28-37-26-24-35-22-20-33-18-16-31/h31H,2-30H2,1H3
• InChIKey: IUFWXADACDFZNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6,9,12,15,18,21-heptaoxaheptatriacontan-1-ol
• IUPAC Traditional name: 3,6,9,12,15,18,21-heptaoxaheptatriacontan-1-ol
• Synonyms: C16E7; Hexadecylheptaglycol; Heptaethylene glycol monohexadecyl ether

Database IDs

• CAS Number: 4486-31-1
• MDL Number: MFCD00077928
• Beilstein Number: 1916622
• PubChem SID: 162250808
• PubChem CID: 4438617

CALCULATED PROPERTIES

• Acid pKa: 15.121156
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 5.8113174
• LogD (pH = 7.4): 5.8113174
• Log P: 5.8113174
• Molar Refractivity: 154.6514 cm^3
• Polarizability: 61.45844 Å^3
• Polar Surface Area: 84.84 Å^2
• Rotatable Bonds: 35
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 38-40 °C

Safety Information

• German water hazard class: 3
• Safety Statements: 22-24/25

Product Information

• Purity: ≥97.0% (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)7OH