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

• ChemBase ID: 153655
• Molecular Formular: C24H50O8
• Molecular Mass: 466.649
• Monoisotopic Mass: 466.35056856
• SMILES: CCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCO
• Canonical SMILES: CCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCO
• InChI: InChI=1S/C24H50O8/c1-2-3-4-5-6-7-8-9-11-26-13-15-28-17-19-30-21-23-32-24-22-31-20-18-29-16-14-27-12-10-25/h25H,2-24H2,1H3
• InChIKey: DBJKLTWHVHVYJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6,9,12,15,18,21-heptaoxahentriacontan-1-ol
• IUPAC Traditional name: 3,6,9,12,15,18,21-heptaoxahentriacontan-1-ol
• Synonyms: C10E7; Decylheptaglycol; Polyoxyethylene (7) decyl ether; Heptaethylene glycol monodecyl ether

Database IDs

• CAS Number: 39840-09-0
• MDL Number: MFCD00043434
• Beilstein Number: 2389035
• PubChem SID: 162247794; 24873827
• PubChem CID: 5072886

CALCULATED PROPERTIES

• Acid pKa: 15.121156
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 3.1439054
• LogD (pH = 7.4): 3.1439054
• Log P: 3.1439054
• Molar Refractivity: 127.0454 cm^3
• Polarizability: 50.43574 Å^3
• Polar Surface Area: 84.84 Å^2
• Rotatable Bonds: 29
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 300 °C
• Flash Point: 109 °C; 228.2 °F
• Density: 0.998 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.456

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (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)9(OCH2CH2)7OH