8.41873
tert-Butyl ethyl ether
for synthesis
别名:
tert-Butyl ethyl ether
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关于此项目
经验公式（希尔记法）:
C6H14O
化学文摘社编号:
分子量:
102.17
UNSPSC Code:
12352112
EC Index Number:
211-309-7
NACRES:
NA.22
MDL number:
Assay:
≥95.0% (GC)
Form:
liquid
产品名称
tert-Butyl ethyl ether, for synthesis
SMILES string
O(C(C)(C)C)CC
InChI
1S/C6H14O/c1-5-7-6(2,3)4/h5H2,1-4H3
InChI key
NUMQCACRALPSHD-UHFFFAOYSA-N
vapor pressure
173 hPa ( 25 °C)
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
Quality Level
Analysis Note
Assay (GC, area%): ≥ 95.0 % (a/a)
Density (d 20 °C/ 4 °C): 0.737 - 0.744
Identity (IR): passes test
Density (d 20 °C/ 4 °C): 0.737 - 0.744
Identity (IR): passes test
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).
signalword
Danger
hcodes
Hazard Classifications
Flam. Liq. 2 - STOT SE 3
target_organs
Central nervous system
存储类别
3 - Flammable liquids
wgk
WGK 1
flash_point_f
-2.2 °F - closed cup
flash_point_c
-19 °C - closed cup
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