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

• ChemBase ID: 175563
• Molecular Formular: C17H28O2
• Molecular Mass: 270.35894903
• Monoisotopic Mass: 270.22905916
• SMILES: [13cH]1[13c]([13cH][13cH][13c]([13cH]1)CCCCCCCCC)OCCO
• Canonical SMILES: CCCCCCCCC[13c]1[13cH][13cH][13c]([13cH][13cH]1)OCCO
• InChI: InChI=1S/C17H28O2/c1-2-3-4-5-6-7-8-9-16-10-12-17(13-11-16)19-15-14-18/h10-13,18H,2-9,14-15H2,1H3/i10+1,11+1,12+1,13+1,16+1,17+1
• InChIKey: KUXGUCNZFCVULO-BBONSKRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-nonyl(1,2,3,4,5,6-^1^3C₆)phenoxy]ethan-1-ol
• IUPAC Traditional name: 2-[4-nonyl(1,2,3,4,5,6-^1^3C₆)phenoxy]ethanol
• Synonyms: 2-(4-Nonylphenoxy)ethanol-13C6; 2-(p-Nonylphenoxy)ethanol-13C6; 2-(4-Nonylphenoxy)ethyl Alcohol-13C6; 4-Nonylphenol Monoethoxylate-13C6; Ethylene Glycol Mono-p-nonylphenyl Ether-13C6; Ethylene Glycol p-Nonylphenyl Ether-13C6; 4-Nonyl Phenol-13C6 Monoethoxylate

Database IDs

• PubChem SID: 164231473
• PubChem CID: 71751162

CALCULATED PROPERTIES

• Acid pKa: 15.102173
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.195443
• LogD (pH = 7.4): 5.195443
• Log P: 5.195443
• Molar Refractivity: 80.6627 cm^3
• Polarizability: 31.822515 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Aceate
• Apperance: White to Off-White Low Melting Solid

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - N650452

Labelled 4-Nonyl Phenol Monoethoxylate (N650450). 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 octylp

REFERENCES

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