8.41873

tert-Butyl ethyl ether

for synthesis

• Sinônimo(s): tert-Butyl ethyl ether
• Fórmula empírica (Notação de Hill): C₆H₁₄O
• Número CAS: 637-92-3
• Peso molecular: 102.17
• Número MDL: MFCD00009225
• Código UNSPSC: 12352112
• Número do índice EC: 211-309-7
• NACRES: NA.22

Propriedades

• pressão de vapor: 173 hPa ( 25 °C)
• Nível de qualidade: 200
• Ensaio: ≥95.0% (GC)
• Formulário: liquid
• potência: >2000 mg/kg LD₅₀, oral (Rat); >2000 mg/kg LD₅₀, skin (Rabbit)
• Lim. expl.: 1.23-7.7 % (v/v)
• p.e.: 71 °C/1013 hPa
• pf: -97 °C
• temperatura de transição: flash point -19 °C
• solubilidade: 12 g/L
• densidade: 0.74 g/cm³ at 20 °C
• temperatura de armazenamento: 2-30°C
• cadeia de caracteres SMILES: O(C(C)(C)C)CC
• InChI: 1S/C6H14O/c1-5-7-6(2,3)4/h5H2,1-4H3
• chave InChI: NUMQCACRALPSHD-UHFFFAOYSA-N

Descrição

Aplicação

• Quantitative structure-property relationship modeling: tert-Butyl ethyl ether is used in physiologically based kinetic modeling, showcasing its role in quantitative structure-property relationship (QSPR) studies and Monte Carlo simulations, which are crucial for predicting the behavior of chemicals in biological systems (Yamada et al., 2022).
• Automatic monitoring of VOCs: It is utilized in the development of an in-source helical membrane inlet with single photon ionization time-of-flight mass spectrometry, enhancing the automatic monitoring of trace volatile organic compounds in water, significant for environmental monitoring and safety (Li et al., 2019).
• Pharmacokinetic and toxicological research: The ether serves as a subject in the development and application of rat physiologically based pharmacokinetic (PBPK) models to elucidate kidney and liver effects induced by ethyl tert-butyl ether and tert-butanol, offering valuable insights into its safety and physiological impacts (Chiu et al., 2015).
• Environmental monitoring: It is also featured in research focusing on the determination of fuel ethers in water by membrane extraction ion mobility spectrometry, providing an efficient method for environmental monitoring of this compound in aquatic systems (Sillanpää et al., 2013).
• Exposure assessment: Research includes exposure assessment studies of ethyl tert-butyl ether among gas station workers and gasoline tanker truck drivers, emphasizing the importance of occupational safety and health standards in industries using this chemical (Omae et al., 2011).

Nota de análise

Assay (GC, area%): ≥ 95.0 % (a/a)
Density (d 20 °C/ 4 °C): 0.737 - 0.744
Identity (IR): passes test

Informações de segurança

• Pictogramas: GHS02,GHS07
• Palavra indicadora: Danger
• Frases de perigo: H225 - H336
• Declarações de precaução: P210 - P233 - P240 - P241 - P242 - P243
• Classificações de perigo: Flam. Liq. 2 - STOT SE 3
• Órgãos-alvo: Central nervous system
• Código de classe de armazenamento: 3 - Flammable liquids
• Classe de risco de água (WGK): WGK 1
• Ponto de fulgor (°F): -2.2 °F - closed cup
• Ponto de fulgor (°C): -19 °C - closed cup