CAS 3425-61-4, also known as Tertial - butyl(2 - ethylhexyl)Monoperoxy Carbonate, is a significant organic peroxide compound with a wide range of applications in various industrial sectors, such as polymer synthesis and chemical manufacturing. As a reliable supplier of CAS 3425 - 61 - 4, we understand the importance of in - depth knowledge about its spectral characteristics, which can provide essential information for quality control, product development, and safety assessment. In this blog, we will explore the NMR and IR spectral characteristics of CAS 3425 - 61 - 4.
NMR Spectral Characteristics of CAS 3425 - 61 - 4
Nuclear Magnetic Resonance (NMR) spectroscopy is a powerful analytical technique used to determine the molecular structure and dynamics of organic compounds. By analyzing the NMR spectra of CAS 3425 - 61 - 4, we can obtain detailed information about the chemical environment of its atoms.
1H - NMR (Proton NMR)
In the 1H - NMR spectrum of CAS 3425 - 61 - 4, different types of protons in the molecule will show distinct chemical shifts. The tert - butyl group in the compound typically exhibits a characteristic singlet peak in the range of 1.2 - 1.4 ppm. This is because the three methyl groups in the tert - butyl moiety are equivalent, and the shielding effect of the carbon - hydrogen bonds in this group results in a relatively high - field chemical shift.
The protons on the 2 - ethylhexyl group will have a more complex pattern. The methylene protons adjacent to the oxygen atom of the carbonate group may appear in the range of 4.0 - 4.5 ppm. These protons are deshielded due to the electronegative oxygen atom, which withdraws electron density from the adjacent carbon - hydrogen bonds.
The remaining methylene and methyl protons in the 2 - ethylhexyl chain will show a series of multiplets at different chemical shifts, depending on their positions in the chain and the neighboring functional groups. For example, the methyl protons at the end of the 2 - ethylhexyl chain will have a chemical shift around 0.8 - 1.0 ppm, which is typical for aliphatic methyl groups.
13C - NMR (Carbon - 13 NMR)
The 13C - NMR spectrum of CAS 3425 - 61 - 4 provides information about the carbon atoms in the molecule. The carbonyl carbon of the carbonate group will have a characteristic chemical shift in the range of 150 - 160 ppm. This high - field shift is due to the resonance effect and the electronegativity of the oxygen atoms attached to the carbonyl carbon.
The carbon atoms in the tert - butyl group will appear around 25 - 30 ppm for the methyl carbons and around 70 - 80 ppm for the quaternary carbon. The carbon atoms in the 2 - ethylhexyl group will show a range of chemical shifts depending on their positions and the functional groups they are attached to. For instance, the carbon atoms adjacent to the oxygen atom in the carbonate group will be deshielded and have chemical shifts in the range of 60 - 70 ppm.
IR Spectral Characteristics of CAS 3425 - 61 - 4
Infrared (IR) spectroscopy is another important analytical tool for identifying functional groups in organic compounds. The IR spectrum of CAS 3425 - 61 - 4 can provide valuable information about the types of chemical bonds present in the molecule.
Carbonyl Stretch
One of the most prominent peaks in the IR spectrum of CAS 3425 - 61 - 4 is the carbonyl stretch of the carbonate group. The carbonyl (C = O) bond in the carbonate moiety typically absorbs in the range of 1750 - 1800 cm - 1. This strong absorption is due to the high - energy stretching vibration of the carbon - oxygen double bond.
C - O Stretch
The C - O bonds in the carbonate group and the alkoxy groups (tert - butoxy and 2 - ethylhexyloxy) will also show characteristic absorptions. The C - O stretch of the carbonate group usually appears in the range of 1200 - 1300 cm - 1, while the C - O stretches of the alkoxy groups can be observed in the range of 1000 - 1100 cm - 1.
C - H Stretch
The aliphatic C - H bonds in the tert - butyl and 2 - ethylhexyl groups will show absorptions in the range of 2800 - 3000 cm - 1. The stretching vibrations of the C - H bonds in methyl and methylene groups result in a series of peaks in this region. The intensity and shape of these peaks can provide information about the number and environment of the C - H bonds in the molecule.
Importance of Spectral Characteristics for Our Business
As a supplier of CAS 3425 - 61 - 4, understanding the spectral characteristics of this compound is crucial for several reasons.
Quality Control
NMR and IR spectroscopy are essential tools for quality control. By comparing the spectral data of our products with the standard spectra, we can ensure that the chemical composition and structure of CAS 3425 - 61 - 4 meet the required specifications. Any deviations in the spectral patterns may indicate impurities or structural changes in the product, which can affect its performance and safety.
Product Development
Knowledge of the spectral characteristics can also support product development. By analyzing the spectra of different batches or modified versions of CAS 3425 - 61 - 4, we can optimize the synthesis process to improve the purity and quality of the product. Additionally, spectral data can help us understand the reactivity and stability of the compound, which is important for developing new applications.
Safety Assessment
The spectral characteristics can provide insights into the chemical properties of CAS 3425 - 61 - 4, which is essential for safety assessment. Organic peroxides are known to be reactive and potentially hazardous. By studying the spectra, we can identify functional groups that may contribute to the reactivity of the compound and take appropriate safety measures during storage, transportation, and use.
Related Compounds and Their Spectral Significance
It is also beneficial to compare the spectral characteristics of CAS 3425 - 61 - 4 with related compounds. For example, Tert - butyl Hydroperoxide (TBHP | CAS 75 - 91 - 2) is a well - known organic peroxide. In its NMR spectrum, the tert - butyl group will show similar chemical shifts as in CAS 3425 - 61 - 4, but the presence of the hydroperoxide group will introduce new peaks related to the O - H proton.
In the IR spectrum of Tert - butyl Hydroperoxide, the O - H stretch of the hydroperoxide group will appear as a broad peak around 3300 - 3500 cm - 1, which is different from the carbonyl and C - O stretches in CAS 3425 - 61 - 4.
Comparing these spectra can help us understand the structural differences between related compounds and their impact on chemical properties and reactivity.
Conclusion
In conclusion, the NMR and IR spectral characteristics of CAS 3425 - 61 - 4, also known as Tertial - butyl(2 - ethylhexyl)Monoperoxy Carbonate, provide valuable information about its molecular structure, chemical environment, and functional groups. As a supplier, we rely on these spectral data for quality control, product development, and safety assessment.
If you are interested in purchasing CAS 3425 - 61 - 4 or have any questions about its spectral characteristics or other properties, please feel free to contact us for further discussion and potential business cooperation. We are committed to providing high - quality products and professional services to meet your needs.
References
- Silverstein, R. M., Webster, F. X., & Kiemle, D. J. (2014). Spectrometric Identification of Organic Compounds. John Wiley & Sons.
- Pavia, D. L., Lampman, G. M., Kriz, G. S., & Vyvyan, J. R. (2015). Introduction to Spectroscopy. Cengage Learning.