8.41873

tert-Butyl ethyl ether

for synthesis

• Synonym(s): tert-Butyl ethyl ether
• Empirical Formula (Hill Notation): C₆H₁₄O
• CAS Number: 637-92-3
• Molecular Weight: 102.17
• MDL number: MFCD00009225
• UNSPSC Code: 12352112
• EC Index Number: 211-309-7
• NACRES: NA.22

Properties

• vapor pressure: 173 hPa ( 25 °C)
• Quality Level: 200
• assay: ≥95.0% (GC)
• form: liquid
• potency: >2000 mg/kg LD₅₀, oral (Rat); >2000 mg/kg LD₅₀, skin (Rabbit)
• expl. lim.: 1.23-7.7 % (v/v)
• bp: 71 °C/1013 hPa
• mp: -97 °C
• transition temp: flash point -19 °C
• solubility: 12 g/L
• density: 0.74 g/cm³ at 20 °C
• storage temp.: 2-30°C
• InChI: 1S/C6H14O/c1-5-7-6(2,3)4/h5H2,1-4H3
• InChI key: NUMQCACRALPSHD-UHFFFAOYSA-N

Description

Application

• 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).

Analysis Note

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

Safety Information

• pictograms: GHS02,GHS07
• signalword: Danger
• hcodes: H225 - H336
• pcodes: P210 - P233 - P240 - P241 - P242 - P243
• Hazard Classifications: Flam. Liq. 2 - STOT SE 3
• target_organs: Central nervous system
• Storage Class: 3 - Flammable liquids
• wgk_germany: WGK 1
• flash_point_f: -2.2 °F - closed cup
• flash_point_c: -19 °C - closed cup