2-{2-[4-octyl(2H4)phenoxy]ethoxy}ethan-1-ol

• ChemBase ID: 175646
• Molecular Formular: C18H30O3
• Molecular Mass: 294.429
• Monoisotopic Mass: 294.21949482
• SMILES: c1c(ccc(c1)CCCCCCCC)OCCOCCO
• Canonical SMILES: CCCCCCCCc1ccc(cc1)OCCOCCO
• InChI: InChI=1S/C18H30O3/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)21-16-15-20-14-13-19/h9-12,19H,2-8,13-16H2,1H3
• InChIKey: NMTRTIUWHYPKTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[4-octyl(^2H₄)phenoxy]ethoxy}ethan-1-ol
• IUPAC Traditional name: 2-{2-[4-octyl(^2H₄)phenoxy]ethoxy}ethanol
• Synonyms: 2-[2-(4-Octylphenoxy)ethoxy]ethanol-d4; 2-[2-(p-Octylphenoxy)ethoxy]ethanol-d4; 4-Octylphenol-d4 Diethoxylate

Database IDs

• PubChem SID: 164231556
• PubChem CID: 71751209

CALCULATED PROPERTIES

• Acid pKa: 15.121155
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.703899
• LogD (pH = 7.4): 4.703899
• Log P: 4.703899
• Molar Refractivity: 87.1052 cm^3
• Polarizability: 34.361588 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - O293767

Labelled 4-Octylphenol Diethoxylate (O293765). 4-Nonylphenol ethoxylates (NPEOs) and 4-octylphenol ethoxylates (OPEOs) are widely used as nonionic surfactants.

REFERENCES

• Ahel, M., et al.: Anal. Chem., 57, 1577 (1985)
• Ball, H., et al.: Environ. Sci. Technol., 23, 951 (1985)