2-[2-(4-nonylphenoxy)ethoxy]ethan-1-ol

• ChemBase ID: 137046
• Molecular Formular: C19H32O3
• Molecular Mass: 308.45558
• Monoisotopic Mass: 308.23514488
• SMILES: CCCCCCCCCc1ccc(cc1)OCCOCCO
• Canonical SMILES: CCCCCCCCCc1ccc(cc1)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
• InChIKey: BLXVTZPGEOGTGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(4-nonylphenoxy)ethoxy]ethan-1-ol
• IUPAC Traditional name: 2-[2-(4-nonylphenoxy)ethoxy]ethanol
• Synonyms: Polyoxyethylene (2) nonylphenyl ether, branched; IGEPAL® CO-210; 2-[2-(4-nonylphenoxy)ethoxy]ethanol; 2-[2-(p-Nonylphenoxy)ethoxy]ethanol; 4-n-Nonylphenol Diethoxylate; Diethylene Glycol Mono-p-nonylphenyl Ether; Diethylene Glycol p-Nonylphenyl Ether; EON 2; 4-Nonyl Phenol Diethoxylate; 聚氧代乙烯(2)壬基苯基醚，支化

Database IDs

• CAS Number: 20427-84-3; 68412-54-4
• MDL Number: MFCD00134080
• PubChem SID: 24854338; 162231311
• PubChem CID: 24773

CALCULATED PROPERTIES

• Acid pKa: 15.121155
• H Acceptors: 3
• 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

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Pale Yellow Oil
• Flash Point: 100 °C; 212 °F
• Density: 0.96 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.508(lit.)
• Hydrophilic Lipophilic Balance: 4

Safety Information

• Storage Condition: -20°C Freezer
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P305 + P351 + P338

Pharmacology Properties

• Gene Information: rat ... Ar(24208)

Product Information

• Mol. Weight: average Mn ~308
• Linear Formula: (C2H4O)n · C15H24O, n~1.5

DETAILS

Sigma Aldrich - 238635

Legal Information
IGEPAL is a registered trademark of Rhodia Operations

Toronto Research Chemicals - 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 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)