2-(decyloxy)ethan-1-ol

• ChemBase ID: 156677
• Molecular Formular: C12H26O2
• Molecular Mass: 202.33364
• Monoisotopic Mass: 202.19328007
• SMILES: CCCCCCCCCCOCCO
• Canonical SMILES: CCCCCCCCCCOCCO
• InChI: InChI=1S/C12H26O2/c1-2-3-4-5-6-7-8-9-11-14-12-10-13/h13H,2-12H2,1H3
• InChIKey: CBVDPTYIDMQDEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(decyloxy)ethan-1-ol
• IUPAC Traditional name: 2-(decyloxy)ethanol
• Synonyms: 2-(Decyloxy)ethanol; C10E1; Decylglycol; Ethylene glycol monodecyl ether

Database IDs

• CAS Number: 23238-40-6
• EC Number: 245-512-7
• MDL Number: MFCD00042915
• Beilstein Number: 1849710
• PubChem SID: 162250814; 24845600
• PubChem CID: 62806

CALCULATED PROPERTIES

• Acid pKa: 15.12132
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4257584
• LogD (pH = 7.4): 3.4257584
• Log P: 3.4257584
• Molar Refractivity: 60.7844 cm^3
• Polarizability: 24.144485 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 100 °C; 212 °F
• Density: 0.875 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.441

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)9OCH2CH2OH

DETAILS

Sigma Aldrich - 03818

Other Notes
Non-ionic surfactant which effectively releases histamine from rat peritoneal mast cells1