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

• ChemBase ID: 132115
• Molecular Formular: C22H46O5
• Molecular Mass: 390.59764
• Monoisotopic Mass: 390.33452457
• SMILES: CCCCCCCCCCCCCCOCCOCCOCCOCCO
• Canonical SMILES: CCCCCCCCCCCCCCOCCOCCOCCOCCO
• InChI: InChI=1S/C22H46O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-24-17-19-26-21-22-27-20-18-25-16-14-23/h23H,2-22H2,1H3
• InChIKey: OARYCGKAYBBHAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6,9,12-tetraoxahexacosan-1-ol
• IUPAC Traditional name: 3,6,9,12-tetraoxahexacosan-1-ol
• Synonyms: C14E4; Polyoxyethylene (4) myristyl ether; Tetradecyl tetraethylene glycol ether; Tetradecyltetraglycol; Tetraethylene glycol monotetradecyl ether

Database IDs

• CAS Number: 39034-24-7
• MDL Number: MFCD00043360
• Beilstein Number: 1879291
• PubChem SID: 24888719; 162226392
• PubChem CID: 4649131

CALCULATED PROPERTIES

• Acid pKa: 15.121156
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.0631065
• LogD (pH = 7.4): 5.0631065
• Log P: 5.0631065
• Molar Refractivity: 112.3189 cm^3
• Polarizability: 44.635956 Å^3
• Polar Surface Area: 57.15 Å^2
• Rotatable Bonds: 24
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 30-31 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 3082
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3082 9/PG 3

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)13(OCH2CH2)4OH