2-(octadecyloxy)ethan-1-ol

• ChemBase ID: 53044
• Molecular Formular: C20H42O2
• Molecular Mass: 314.54628
• Monoisotopic Mass: 314.31848058
• SMILES: OCCOCCCCCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCCCCOCCO
• InChI: InChI=1S/C20H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-20-18-21/h21H,2-20H2,1H3
• InChIKey: ICIDSZQHPUZUHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(octadecyloxy)ethan-1-ol
• IUPAC Traditional name: 2-(octadecyloxy)ethanol
• Synonyms: 2-(Octadecyloxy)ethanol; 2-(Octadecyloxy)ethanol; C18E1; Octadecylglycol; Ethylene glycol monooctadecyl ether

Database IDs

• CAS Number: 2136-72-3
• EC Number: 218-374-0
• MDL Number: MFCD00043351
• Beilstein Number: 1770489
• PubChem SID: 24845603; 162057807
• PubChem CID: 75050

CALCULATED PROPERTIES

• Acid pKa: 15.12132
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.982308
• LogD (pH = 7.4): 6.982308
• Log P: 6.982308
• Molar Refractivity: 97.5924 cm^3
• Polarizability: 38.903946 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 48-53 °C
• Flash Point: 100 °C; 212 °F

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥99.0% (TLC); 95%; 97%
• 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)17OCH2CH2OH