2-{2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy}ethan-1-ol

• ChemBase ID: 157201
• Molecular Formular: C18H30O3
• Molecular Mass: 294.429
• Monoisotopic Mass: 294.21949482
• SMILES: CC(C)(C)CC(C)(C)c1ccc(cc1)OCCOCCO
• Canonical SMILES: OCCOCCOc1ccc(cc1)C(CC(C)(C)C)(C)C
• InChI: InChI=1S/C18H30O3/c1-17(2,3)14-18(4,5)15-6-8-16(9-7-15)21-13-12-20-11-10-19/h6-9,19H,10-14H2,1-5H3
• InChIKey: LBCZOTMMGHGTPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy}ethan-1-ol
• IUPAC Traditional name: 2-{2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy}ethanol
• Synonyms: 2-{2-[4-(1,1,3,3-Tetramethylbutyl)phenoxy]ethoxy}ethanol; 4-tert-Octylphenol diethoxylate solution; 2-[2-[4-(1,1,3,3-Tetramethylbutyl)phenoxy]ethoxy]ethanol; 2-[2-[p-(1,1,3,3-Tetramethylbutyl)phenoxy]ethoxy]ethanol; OP2EO; 4-tert-Octylphenol Diethoxylate; 2-{2-[4-(1,1,3,3-四甲基丁基)苯氧基]乙氧基}乙醇; 4-叔丁基苯酚二氧化物 溶液

Database IDs

• CAS Number: 2315-61-9
• EC Number: 200-662-2
• MDL Number: MFCD00134077
• PubChem SID: 162251338
• PubChem CID: 24775

CALCULATED PROPERTIES

• Acid pKa: 15.121155
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.0997567
• LogD (pH = 7.4): 4.0997567
• Log P: 4.0997567
• Molar Refractivity: 86.7486 cm^3
• Polarizability: 34.33845 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 1.4 °F; -17 °C

Safety Information

• European Hazard Symbols: Flammable (F); Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 11-36-52/53-66-67; 11-36-66-67
• Safety Statements: 16-26-61; 9-16-26
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H319-H336; H225-H319-H336-H412
• GHS Precautionary statements: P210-P261-P273-P305 + P351 + P338; P210-P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US)
• Supplemental Hazard Statements: Repeated exposure may cause skin dryness or cracking.
• Storage Temperature: -20°C

Product Information

• Concentration: 1 μg/mL in acetone; 10 μg/mL in acetone
• Grade: analytical standard, for environmental analysis
• Empirical Formula (Hill Notation): C18H30O3

DETAILS

Sigma Aldrich - 32887

General description
Certan Vial

Sigma Aldrich - 32886

General description
Certan Vial

Toronto Research Chemicals - O293795

A common enironmental pollutant showing weak estrogenic effects. Has been shown to cause harm to the male reproductive system of vertebrates in particular among aquatic species where gonadal intersex, altered sex ratios, and reduced gonad size has been o

REFERENCES

• Nakano, S., et al.: J. Health Sci., 48, 83 (2002)
• Nishio, E., et al.: Biosci., Biotechnol., Biochem., 69, 1226 (2002)
• Barber, L., et al.: Aquatic Toxicol., 82, 36 (2002)
• Vajda, A., et al.: Environ. Sci. Technol., 42, 3407 (2002)