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aromatic ester compound with ether/alkyl components, possibly a polyether‑ester blend or contaminated small molecule

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Číslo výsledku: 20260107135431942756022 Vlastník: kku1214 Komentáře: 0
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FTIR ANALYSIS REPORT

FTIR Spectrum Analysis Report

No.: 20260107135431942756022 Date: Reported by: FTIR.fun Contact: [email protected]

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Top15

Similarity-ranked Top-15 library comparison

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Top 15 candidates

Reference library candidates

Rank Match % Compound Name Formula / SMILES Library preview Action
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Based on the library matches and evidence above.

Conclusion

aromatic ester compound with ether/alkyl components, possibly a polyether‑ester blend or contaminated small molecule

Celková spolehlivost
Conclusion
  1. Library highest‑similarity match is tert‑butyl benzoate, highlighting the aromatic ester fingerprint.
  2. Direct literature evidence assigns the 1016 cm⁻¹ band to C–O single bond stretching [6] and the 1407 cm⁻¹ band to carbonate asymmetric stretching [4], although these do not all align with a pure small‑molecule ester.
  3. The collective Top‑15 library candidates consistently contain aromatic, ester, and methoxy/ether motifs, reinforcing the ester‑ether character of the sample.
Evidence & interpretation
Evidence

Key evidence

Hlavní shoda knihovny
tert-Butyl benzoate #12602
Support

Evidence supporting the conclusion

Only sample-relevant statements that support the present conclusion are shown here.

  1. The sample spectrum indicates a material dominated by aromatic ester functional groups and polyether‑like C–O–C linkages. A strong carbonyl band at 1714 cm⁻¹ is attributable to an ester carbonyl (C=O), and characteristic aromatic C–H out‑of‑plane vibrations appear near 723 and 790 cm⁻¹. The overall pattern closely matches tert‑butyl benzoate (library similarity 86%), but the presence of several bands (e.g., 845, 871, 955 cm⁻¹) that are inconsistent with a pure aromatic ester, together with direct literature evidence of Si–O and carbonate absorptions, suggests the material is not a single pure compound. The spectrum shares many features with a polyether‑ester system, possibly a blend or a polymer containing aromatic ester and ether segments.
Limitations

Evidence that limits the conclusion

  • Direct evidence also attributes the 845 cm⁻¹ band to Si–O stretching of Al–Mg–O-H [3], the 871 cm⁻¹ band to carbonate [8], and the 955 cm⁻¹ band to silicon‑oxygen [5], which are incompatible with a single organic ester compound.
  • The library match to a specific small molecule conflicts with the inorganic group assignments that appear in multiple literature reports on the same peaks.
  • Whether the Si–O and carbonate assignments represent trace inorganic additives, contaminants, or mis‑attributions cannot be resolved from the IR spectrum alone.
  • The exact molecular structure—whether a polyester, a polyether‑ester, or a small ester blended with other materials—remains ambiguous.
  • The library hit may be a deceiving match because of shared functional groups, not a true identification.
Recommendation

Suggested next verification

  • Perform GC‑MS or NMR analysis to identify volatile/soluble components and confirm the presence of tert‑butyl benzoate or related esters.
  • Use X‑ray fluorescence (XRF) or SEM‑EDS to check for silicon, phosphorus, or metal ions that might explain the inorganic‑type bands.
  • If the sample is polymeric, additional techniques such as pyrolysis‑GC‑MS or MALDI‑TOF would help elucidate the polymer backbone.
Peak analysis

Detected peaks and interpretation

★ = Literature-supported peak assignment.

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Index Characteristic Wavenumber Absorbance Evidence One-line interpretation Citation Confidence
1 · 723 1.00 - - - -
2 · 1094 0.86 - - - -
3 · 1240 0.84 - - - -
4 ★ 1714 0.83 Literárně podporované přiřazení Pás při 1714 cm-1 je přiřazen k ester. [8] Důvěra LLM
5 · 1016 0.61 - - - -
6 · 871 0.49 - - - -
7 · 955 0.44 - - - -
8 · 845 0.42 - - - -
9 ★ 790 0.35 Literárně podporované přiřazení Pás při 790 cm-1 je přiřazen k C-H in plane deformation. [1] Celková spolehlivost
10 · 1338 0.31 - - - -
11 ★ 1407 0.27 Literárně podporované přiřazení Pás při 1407 cm-1 je přiřazen k alkyl C-H vibration. [7] Důvěra LLM
12 ★ 1472 0.21 Literárně podporované přiřazení Pás při 1472 cm-1 je přiřazen k aromatic ring vibration. [2] Celková spolehlivost
Literature

References

No. Title DOI Page
[1] Khudaida 等 - 2022 - Microparticle Production of Active Pharmaceutical 10.3390/cryst12070922 -
[2] Li 等 - 2013 - Synthesis and Microwave Absorption Characteristics 10.4028/www.scientific.net/amm.327.53 -
[3] Sciutto 等 - 2017 - A Multivariate Methodological Workflow for the Ana 10.1155/2017/4938145 10
[4] Ovchinnikov 等 - 2016 - Manifestation of intermolecular interactions in FT 10.1016/j.vibspec.2016.06.016 23
[5] Kert 等 - 2021 - Application of Fragrance Microcapsules onto Cotton 10.3390/coatings11101181 13
[6] Arya 和 Sharma - 2018 - Structural, microstructural and electrochemical pr 10.1007/s11581-017-2364-7 46
[7] Kupryaniuk 等 - 2021 - The Influence of the Pressure-Thermal Agglomeratio 10.3390/en14216997 19
[8] Castro 等 - 2020 - Pretreatment Affects Activated Carbon from Piassav 10.3390/polym12071483 6
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Appendix

Sample information and raw spectrum

Original uploaded spectrum for reference and verification.

Baseline correction method: Asymmetric Least Squares Smoothing

The wavelength range for analysis(cm-1): N/A

Raw spectrum without baseline correction or other processing:

Sample spectrum image
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