2-{2-[4-nonyl(1,2,3,4,5,6-13C6)phenoxy]ethoxy}ethan-1-ol

• ChemBase ID: 175561
• Molecular Formular: C19H32O3
• Molecular Mass: 314.41150903
• Monoisotopic Mass: 314.25527391
• SMILES: [13cH]1[13c]([13cH][13cH][13c]([13cH]1)CCCCCCCCC)OCCOCCO
• Canonical SMILES: CCCCCCCCC[13c]1[13cH][13cH][13c]([13cH][13cH]1)OCCOCCO
• InChI: InChI=1S/C19H32O3/c1-2-3-4-5-6-7-8-9-18-10-12-19(13-11-18)22-17-16-21-15-14-20/h10-13,20H,2-9,14-17H2,1H3/i10+1,11+1,12+1,13+1,18+1,19+1
• InChIKey: BLXVTZPGEOGTGG-AUGRNHFJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[4-nonyl(1,2,3,4,5,6-^1^3C₆)phenoxy]ethoxy}ethan-1-ol
• IUPAC Traditional name: 2-{2-[4-nonyl(1,2,3,4,5,6-^1^3C₆)phenoxy]ethoxy}ethanol
• Synonyms: 2-[2-(4-nonylphenoxy)ethoxy]ethanol-13C6; 2-[2-(p-Nonylphenoxy)ethoxy]ethanol-13C6; 4-n-Nonylphenol Diethoxylate-13C6; Diethylene Glycol Mono-p-nonylphenyl Ether-13C6; Diethylene Glycol p-Nonylphenyl Ether-13C6; EON 2-13C6; 4-Nonyl Phenol-13C6 Diethoxylate

Database IDs

• PubChem SID: 164231471
• PubChem CID: 71751161

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 5.1484675
• LogD (pH = 7.4): 5.1484675
• Log P: 5.1484675
• Molar Refractivity: 91.7062 cm^3
• Polarizability: 36.184105 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false
• Acid pKa: 15.121155
• H Acceptors: 3

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Pale Yellow Oil

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - N650442

Labelled 4-Nonyl Phenol Diethoxylate (N650440). Used as analytical standard for environmental analysis. ISO/CD 18857-2 (International Organization for Standardization, Geneva) describes a new international standard method for the determination of octylphe

REFERENCES

• Kim, Y., et al.: Chemosphere, 54, 1127 (2004)
• Loos, R., et al.: Trends Anal. Chem., 27, 89 (2004)