2-[2-(hexadecyloxy)ethoxy]ethan-1-ol

• ChemBase ID: 156732
• Molecular Formular: C20H42O3
• Molecular Mass: 330.54568
• Monoisotopic Mass: 330.3133952
• SMILES: CCCCCCCCCCCCCCCCOCCOCCO
• Canonical SMILES: CCCCCCCCCCCCCCCCOCCOCCO
• InChI: InChI=1S/C20H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-22-19-20-23-18-16-21/h21H,2-20H2,1H3
• InChIKey: NMSBTWLFBGNKON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(hexadecyloxy)ethoxy]ethan-1-ol
• IUPAC Traditional name: 2-[2-(hexadecyloxy)ethoxy]ethanol
• Synonyms: 2-(2-Hexadecyloxyethoxy)ethanol; C16E2; Hexadecyldiglycol; Diethylene glycol monohexadecyl ether

Database IDs

• CAS Number: 5274-61-3
• MDL Number: MFCD00043353
• Beilstein Number: 1867431
• PubChem SID: 162250869; 24859335
• PubChem CID: 4303686

CALCULATED PROPERTIES

• Acid pKa: 15.121156
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.046195
• LogD (pH = 7.4): 6.046195
• Log P: 6.046195
• Molar Refractivity: 99.4339 cm^3
• Polarizability: 39.57502 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 38-39 °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)2OH