2-(4-nonylphenoxy)ethan-1-ol

• ChemBase ID: 175562
• Molecular Formular: C17H28O2
• Molecular Mass: 264.40302
• Monoisotopic Mass: 264.20893014
• SMILES: c1c(ccc(c1)CCCCCCCCC)OCCO
• Canonical SMILES: CCCCCCCCCc1ccc(cc1)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
• InChIKey: KUXGUCNZFCVULO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-nonylphenoxy)ethan-1-ol
• IUPAC Traditional name: nonoxynol
• Synonyms: 2-(4-Nonylphenoxy)ethanol; 2-(p-Nonylphenoxy)ethanol; 2-(4-Nonylphenoxy)ethyl Alcohol; 4-Nonylphenol Monoethoxylate; Ethylene Glycol Mono-p-nonylphenyl Ether; Ethylene Glycol p-Nonylphenyl Ether; 4-Nonyl Phenol Monoethoxylate

Database IDs

• CAS Number: 104-35-8
• PubChem SID: 164231472
• PubChem CID: 7700

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 Acetate
• Apperance: Brown Low Melting Solid

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - 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 octylphenol, nonylphenol, their mono- and diethyoxylates

REFERENCES

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