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

• ChemBase ID: 156994
• Molecular Formular: C16H26O2
• Molecular Mass: 250.37644
• Monoisotopic Mass: 250.19328007
• SMILES: CC(C)(C)CC(C)(C)c1ccc(cc1)OCCO
• Canonical SMILES: OCCOc1ccc(cc1)C(CC(C)(C)C)(C)C
• InChI: InChI=1S/C16H26O2/c1-15(2,3)12-16(4,5)13-6-8-14(9-7-13)18-11-10-17/h6-9,17H,10-12H2,1-5H3
• InChIKey: JYCQQPHGFMYQCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethan-1-ol
• IUPAC Traditional name: triton X100
• Synonyms: 2-[4-(1,1,3,3-Tetramethylbutyl)phenoxy]ethanol; 4-tert-Octylphenol monoethoxylate solution; 2-[p-(1,1,3,3-Tetramethylbutyl)phenoxy]ethanol; 2-(4-tert-Octylphenoxy)ethanol; 4-tert-Octylphenyl (2-Hydroxyethyl)ether; OP1EO; NSC 5259; 4-tert-Octylphenol Monoethoxylate; Octoxynol-9; Polyethylene glycol tert-octylphenyl ether; Triton® X-100; 2-[4-(1,1,3,3-四甲基丁基)苯氧基]乙醇; 4-叔辛基苯酚单氧化物 溶液; 曲拉通, Triton? X-100

Database IDs

• CAS Number: 9002-93-1; 2315-67-5
• EC Number: 200-662-2
• MDL Number: MFCD00214058; MFCD00132505
• Beilstein Number: 2114647
• Merck Index: 146761
• PubChem SID: 162251131
• PubChem CID: 5590

CALCULATED PROPERTIES

• Acid pKa: 15.102173
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.1467323
• LogD (pH = 7.4): 4.1467323
• Log P: 4.1467323
• Molar Refractivity: 75.7051 cm^3
• Polarizability: 29.975336 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 5°C
• Boiling Point: >250°C
• Flash Point: 1.4 °F; -17 °C; 180°C(356°F)
• Density: 1.061
• Refractive Index: 1.4900

Safety Information

• RTECS: MD0907600
• European Hazard Symbols: Flammable (F); X; Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 11-36-52/53-66-67; 11-36-66-67; 22-36-52/53
• Safety Statements: 16-26-61; 26-36-60-61; 9-16-26
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H319-H336; H302-H319-H402-H412
• GHS Precautionary statements: P210-P261-P305 + P351 + P338; P280D-P305+P351+P338-P337+P313
• 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): C16H26O2

DETAILS

Sigma Aldrich - 32882

General description
Certan Vial

Sigma Aldrich - 32883

General description
Certan Vial

Toronto Research Chemicals - O293840

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

• Nishio, E., et al.: Biosci., Biotechnol., Biochem., 69, 1226 (2005)
• Barber, L., et al.: Aquatic Toxicol., 82, 36 (2005)
• Vajda, A., et al.: Environ. Sci. Technol., 42, 3407 (2005)
• Nonionic detergent and emulsifier.