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

• ChemBase ID: 175822
• Molecular Formular: C16H26O2
• Molecular Mass: 250.37644
• Monoisotopic Mass: 250.19328007
• SMILES: c1c(ccc(c1)CCCCCCCC)OCCO
• Canonical SMILES: CCCCCCCCc1ccc(cc1)OCCO
• InChI: InChI=1S/C16H26O2/c1-2-3-4-5-6-7-8-15-9-11-16(12-10-15)18-14-13-17/h9-12,17H,2-8,13-14H2,1H3
• InChIKey: BHNQPLPANNDEGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-octyl(^2H₄)phenoxy]ethan-1-ol
• IUPAC Traditional name: 2-[4-octyl(^2H₄)phenoxy]ethanol
• Synonyms: 2-(4-Octylphenoxy)ethanol-d4; 2-(p-Octylphenoxy)ethanol-d4; Ethylene Glycol p-Octylphenyl-d4 Ether; 4-Octylphenol-d4 Monoethoxylate

Database IDs

• PubChem SID: 164231732
• PubChem CID: 71751301

CALCULATED PROPERTIES

• Acid pKa: 15.102173
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.7508745
• LogD (pH = 7.4): 4.7508745
• Log P: 4.7508745
• Molar Refractivity: 76.0617 cm^3
• Polarizability: 29.998756 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - O293772

Labelled 4-Octylphenol Monoethoxylate (O293770). 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)