2-{2-[2-(4-nonylphenoxy)ethoxy]ethoxy}ethan-1-ol

• ChemBase ID: 178997
• Molecular Formular: C21H36O4
• Molecular Mass: 352.50814
• Monoisotopic Mass: 352.26135963
• SMILES: c1c(ccc(c1)OCCOCCOCCO)CCCCCCCCC
• Canonical SMILES: CCCCCCCCCc1ccc(cc1)OCCOCCOCCO
• InChI: InChI=1S/C21H36O4/c1-2-3-4-5-6-7-8-9-20-10-12-21(13-11-20)25-19-18-24-17-16-23-15-14-22/h10-13,22H,2-9,14-19H2,1H3
• InChIKey: ZIJRVWRFZGXKMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[2-(4-nonylphenoxy)ethoxy]ethoxy}ethan-1-ol
• IUPAC Traditional name: 2-{2-[2-(4-nonylphenoxy)ethoxy]ethoxy}ethanol
• Synonyms: 2-[2-[2-(4-Nonylphenoxy)ethoxy]ethoxy]ethanol; Triethylene Glycol Mono(p-nonylphenyl) Ether

Database IDs

• CAS Number: 51437-95-7
• PubChem SID: 164234907
• PubChem CID: 182668

CALCULATED PROPERTIES

• Acid pKa: 15.121156
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.1014924
• LogD (pH = 7.4): 5.1014924
• Log P: 5.1014924
• Molar Refractivity: 102.7497 cm^3
• Polarizability: 40.553467 Å^3
• Polar Surface Area: 47.92 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - T776540

Triethylene Glycol Mono(p-nonylphenyl) Ether is an alkylphenol ethoxylate with potential endocrine disrupting activity. Triethylene Glycol Mono(p-nonylphenyl) Ether is found in rivers and waterways as a result of widespread use in many industrial, commerc

REFERENCES

• Cathum, S. et al.: EnviroAnal. Proc. Bien. Int. Conf. Mon. Measure. Environ., 3, 310 (6301 (2000)
• Asano, M. et al.: Kank. Gij., 31, 811 (2000)