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

• ChemBase ID: 2333
• Molecular Formular: C20H42O6
• Molecular Mass: 378.54388
• Monoisotopic Mass: 378.29813906
• SMILES: CCCCCCCCCCOCCOCCOCCOCCOCCO
• Canonical SMILES: CCCCCCCCCCOCCOCCOCCOCCOCCO
• InChI: InChI=1S/C20H42O6/c1-2-3-4-5-6-7-8-9-11-22-13-15-24-17-19-26-20-18-25-16-14-23-12-10-21/h21H,2-20H2,1H3
• InChIKey: QAXPOSPGRHYIHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6,9,12,15-pentaoxapentacosan-1-ol
• IUPAC Traditional name: 3,6,9,12,15-pentaoxapentacosan-1-ol
• Synonyms: C10E5; Decyl pentaethylene glycol ether; Decylpentaglycol; Polyoxyethylene (5) decyl ether; Pentaethylene glycol monodecyl ether; Detergent Screening Solution 15/Fluka kit no 66317; Pentaethyleneglycol monodecyl ether solution; Pentaethyleneglycol monodecyl ether 1 mM solution; Pentaethylene Glycol Monodecyl Ether

Database IDs

• CAS Number: 23244-49-7
• EC Number: 231-791-2
• MDL Number: MFCD00043363
• Beilstein Number: 2457059
• PubChem SID: 24886991; 24856921; 162103330
• PubChem CID: 168092

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.121156
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.2378564
• LogD (pH = 7.4): 3.2378564
• Log P: 3.2378564
• Molar Refractivity: 104.9584 cm^3
• Polarizability: 41.661827 Å^3
• Polar Surface Area: 66.38 Å^2
• Rotatable Bonds: 23
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.38
• LOG S: -5.26
• Solubility (Water): 2.08e-03 g/l

PROPERTIES

Physical Property

• Density: 0.973 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.453

Safety Information

• RTECS: SB0375000
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves
• Storage Temperature: 2-8°C

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
• Product Line: BioXtra
• Linear Formula: CH3(CH2)9(OCH2CH2)5OH

DETAILS

DrugBank - DB02605

Drug information: experimental