2-{2-[2-(heptyloxy)ethoxy]ethoxy}ethan-1-ol

• ChemBase ID: 156517
• Molecular Formular: C13H28O4
• Molecular Mass: 248.35902
• Monoisotopic Mass: 248.19875938
• SMILES: CCCCCCCOCCOCCOCCO
• Canonical SMILES: CCCCCCCOCCOCCOCCO
• InChI: InChI=1S/C13H28O4/c1-2-3-4-5-6-8-15-10-12-17-13-11-16-9-7-14/h14H,2-13H2,1H3
• InChIKey: JGYBFWKYAGGOCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[2-(heptyloxy)ethoxy]ethoxy}ethan-1-ol
• IUPAC Traditional name: 2-{2-[2-(heptyloxy)ethoxy]ethoxy}ethanol
• Synonyms: C7E3; Heptyl triethylene glycol ether; Heptyltriglycol; Triethylene glycol monoheptyl ether

Database IDs

• CAS Number: 55489-59-3
• MDL Number: MFCD00077950
• Beilstein Number: 1857902
• PubChem SID: 162250654; 24889367
• PubChem CID: 3413300

CALCULATED PROPERTIES

• Acid pKa: 15.121156
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9981015
• LogD (pH = 7.4): 1.9981014
• Log P: 1.9981015
• Molar Refractivity: 69.0684 cm^3
• Polarizability: 27.379095 Å^3
• Polar Surface Area: 47.92 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 0.956 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.445

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (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)6(OCH2CH2)3OH