In the field of chemical research and development, the ability to accurately characterize compounds and elucidate reaction mechanisms is fundamental. 1-Iodo-5-Methoxy-Pentane (CAS 1007857-85-3) serves not only as a synthetic intermediate but also as a valuable subject for advanced analytical techniques. The detailed study of its properties using spectroscopy and computational methods provides crucial insights into organic chemistry principles, supported by the availability of high-purity material from NINGBO INNO PHARMCHEM CO.,LTD.

Nuclear Magnetic Resonance (NMR) spectroscopy is indispensable for the complete structural elucidation of 1-Iodo-5-Methoxy-Pentane. High-resolution ¹H and ¹³C NMR spectra allow for the unambiguous assignment of each proton and carbon atom based on their chemical shifts and splitting patterns. Two-dimensional NMR techniques, such as COSY (Correlation Spectroscopy), HSQC (Heteronuclear Single Quantum Coherence), and HMBC (Heteronuclear Multiple Bond Correlation), are vital for confirming connectivity. COSY experiments reveal proton-proton coupling, HSQC establishes direct proton-carbon attachments, and HMBC maps longer-range correlations, thereby constructing the complete molecular framework. The presence of the methoxy group is easily identified by its characteristic singlet in the ¹H NMR spectrum, while the terminal alkene protons exhibit distinct chemical shifts and coupling patterns.

Mass Spectrometry (MS), particularly GC-MS and HRMS, offers further confirmation of the compound's identity and purity. GC-MS separates the compound from any impurities and provides a fragmentation pattern that acts as a molecular fingerprint, with characteristic ions such as m/z 45 ([CH₂OCH₃]⁺) being prominent. High-Resolution Mass Spectrometry (HRMS) provides an exact mass measurement, allowing for the definitive determination of the elemental formula (C₆H₁₂O) by matching the experimental mass to the calculated monoisotopic mass of 100.0888 Da. These techniques are critical for quality control when you buy 1-Iodo-5-Methoxy-Pentane from reputable suppliers.

Infrared (IR) and Raman spectroscopy are used to identify the functional groups present. The IR spectrum of 1-Iodo-5-Methoxy-Pentane shows characteristic absorptions for the terminal alkene (C=C stretch around 1650 cm⁻¹, =C-H stretch above 3000 cm⁻¹, and out-of-plane bending below 1000 cm⁻¹) and the aliphatic ether (strong C-O stretch around 1100 cm⁻¹). Raman spectroscopy complements this by providing strong signals for the C=C double bond, aiding in the differentiation from isomeric compounds. Computational chemistry, including DFT calculations, plays a significant role in predicting these spectroscopic properties and exploring the conformational landscape of the molecule. Such studies are crucial for understanding how subtle structural variations affect reactivity and spectral characteristics, providing a deeper mechanistic understanding for reactions involving intermediates like 1-Iodo-5-Methoxy-Pentane.