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

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N° de résultat: 20260107135431942756022 Propriétaire: kku1214 Commentaires: 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

Library spectrum will appear here.
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Top 15 candidates

Reference library candidates

Rank Match % Compound Name Formula / SMILES Library preview Action
Reference candidates load with this Top-15 workbench.

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

General assessment
Confiance globale
#12602 Current rank 1 Library lead match 88.8%
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 [7] 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.
Main limitation

Direct evidence also attributes the 845 cm⁻¹ band to Si–O stretching of Al–Mg–OH [3], the 871 cm⁻¹ band to carbonate [9], and the 955 cm⁻¹ band to silicon‑oxygen [5], which are incompatible with a single organic ester compound.

Evidence & interpretation
Evidence

Key evidence

Correspondance principale de la bibliothèque
tert-Butyl benzoate #12602 | match 88.8%
Direction du matériau
aromatic ester compound with ether/alkyl components, possibly a polyether‑ester blend or contaminated small molecule 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 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.
Supporting peaks
723 cm-1 790 cm-1 845 cm-1 871 cm-1 955 cm-1 1016 cm-1 1094 cm-1 1240 cm-1
Supporting groups
methyl aromatic alkyl_c_h carboxyl phosphate carbonate c_o_c_asymmetric_stretch ch2_rocking/twisting
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 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.
  2. Library highest‑similarity match is tert‑butyl benzoate, highlighting the aromatic ester fingerprint.
  3. Direct literature evidence assigns the 1016 cm⁻¹ band to C–O single bond stretching [7] and the 1407 cm⁻¹ band to carbonate asymmetric stretching [4], although these do not all align with a pure small‑molecule ester.
  4. The collective Top‑15 library candidates consistently contain aromatic, ester, and methoxy/ether motifs, reinforcing the ester‑ether character of the sample.
  5. The band at 1714 cm⁻¹ is characteristic of ester C=O stretching and supports an aromatic ester component.
  6. A band at 1094 cm⁻¹ and a strong absorption at 1240 cm⁻¹ are consistent with C–O–C asymmetric stretching vibrations often encountered in polyether or ester backbones; similar assignments have been reported for a PEO‑PVC blend.
  7. The peaks at 845 cm⁻¹ and 955 cm⁻¹ can be assigned to C–H rocking and trans C–H wag respectively, while the 1338 cm⁻¹ band corresponds to CH₂ rocking/twisting, all in a polyether‑type environment.
  8. Aromatic C–H out‑of‑plane deformation at 790 cm⁻¹ and in‑plane deformation suggested near 1016 cm⁻¹ point toward a substituted aromatic ring.
  9. The absorption at 723 cm⁻¹ is consistent with alkyl C–H rocking, indicating the presence of aliphatic chains [2].
  10. Major peak assignments include 723: Related literature: Ester/carbonyl and aromatic hydrocarbon pattern | Direct reference: c o single bond; alkyl c h | Quality: The spectrum edges look truncated or baseline-shifted; 1094: Related literature: Polyether/alkane chain pattern (PEO‑PVC‑like); Heterocyclic / thio‑compound motif | Direct reference: c o single bond; alkyl c h | Quality: The spectrum edges look truncated or baseline-shifted; 1240: Related literature: Polyether/alkane chain pattern (PEO‑PVC‑like); Ester/carbonyl and aromatic hydrocarbon pattern | Direct reference: c o single bond; alkyl c h | Quality: The spectrum edges look truncated or baseline-shifted; 1714: Related literature: Ester/carbonyl and aromatic hydrocarbon pattern | Direct reference: c o single bond; alkyl c h | Quality: The spectrum edges look truncated or baseline-shifted.
Limitations

Evidence that limits the conclusion

  • Direct evidence also attributes the 845 cm⁻¹ band to Si–O stretching of Al–Mg–OH [3], the 871 cm⁻¹ band to carbonate [9], 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.

Index Characteristic Wavenumber Absorbance Evidence One-line interpretation Citation Confidence
1 ★ 723 1.00 Attribution soutenue par la littérature La bande à 723 cm-1 est attribuée à alkyl C-H[RC469]. [RC469] Confiance LLM
2 ★ 1094 0.86 Attribution soutenue par la littérature La bande à 1094 cm-1 est attribuée à Polyether/alkane chain pattern (PEO‑PVC‑like)[S1]. [S1] Confiance LLM
3 ★ 1240 0.84 Attribution soutenue par la littérature La bande à 1240 cm-1 est attribuée à Polyether/alkane chain pattern (PEO‑PVC‑like)[S1]. [S1] Confiance LLM
4 ★ 1714 0.83 Attribution soutenue par la littérature La bande à 1714 cm-1 est attribuée à ester[RC1199]. [RC1199] Confiance LLM
5 · 1016 0.61 - - - -
6 · 871 0.49 - - - -
7 ★ 955 0.44 Attribution soutenue par la littérature La bande à 955 cm-1 est attribuée à Polyether/alkane chain pattern (PEO‑PVC‑like)[S1]. [S1] Confiance globale
8 ★ 845 0.42 Attribution soutenue par la littérature La bande à 845 cm-1 est attribuée à Polyether/alkane chain pattern (PEO‑PVC‑like)[S1]. [S1] Confiance globale
9 ★ 790 0.35 Attribution soutenue par la littérature La bande à 790 cm-1 est attribuée à ch in plane deformation[6]. [6] Confiance globale
10 ★ 1338 0.31 Attribution soutenue par la littérature La bande à 1338 cm-1 est attribuée à Polyether/alkane chain pattern (PEO‑PVC‑like)[S1]. [S1] Confiance globale
11 ★ 1407 0.27 Attribution soutenue par la littérature La bande à 1407 cm-1 est attribuée à alkyl C-H[RC1133]. [RC1133] Confiance LLM
12 ★ 1472 0.21 Attribution soutenue par la littérature La bande à 1472 cm-1 est attribuée à aromatic[13]. [13] Confiance globale
Literature

References

734 local KG peak-level literature source(s) kept in the candidate pool; peaks 723, 790, 845, 871, 955, 1016; groups 3,6_anhydrogalactose, =c_h_in_plane_deformation, acetate, acetone_or_aliphatic_diketone.

No. Title Page
[1] Solihat 等 - 2020 - Microwave assisted dilute organic acid pre-treatme -
[2] Salimon 等 - 2011 - Hydrolysis optimization and characterization study -
[3] Natkanski 等 - 2013 - Effect of Fe3+ ions present in the structure of po -
[4] Mino 等 - 2014 - CO2 Capture by TiO2 Anatase Surfaces A Combined D -
[5] Madadi 和 Wei - 2022 - Characterization of Calcium Silicate Hydrate Gels -
[6] Khudaida 等 - 2022 - Microparticle Production of Active Pharmaceutical -
[7] Combrzynski 等 - 2022 - Selected Physical and Spectroscopic Properties of -
[8] Chatchawal 等 - 2021 - Detection of Human Cholangiocarcinoma Markers in S -
[9] Castorina 等 - 2023 - Evidence for Mild Diagenesis in Archaeological Hum -
[10] Ashby 等 - 2013 - The effect of alkyl chain length on the level of c -
[11] Al Jedani 等 - 2020 - A de-waxing methodology for scanning probe microsc -
[12] Abdolahi 等 - 2012 - Synthesis of Uniform Polyaniline Nanofibers throug -
[13] Li 等 - 2013 - Synthesis and Microwave Absorption Characteristics -
[S1] Arya 和 Sharma - 2018 - Structural, microstructural and electrochemical pr 46
[S2] Sciutto 等 - 2017 - A Multivariate Methodological Workflow for the Ana 10
[S4] Ovchinnikov 等 - 2016 - Manifestation of intermolecular interactions in FT 23
[S5] Kert 等 - 2021 - Application of Fragrance Microcapsules onto Cotton 13
[RC469] Jaggy 等 - 2020 - ATR-FTIR Analysis and One-Week Stress Relaxation o 3
[RC1133] Kupryaniuk 等 - 2021 - The Influence of the Pressure-Thermal Agglomeratio 19
[RC1199] Castro 等 - 2020 - Pretreatment Affects Activated Carbon from Piassav 6
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
Discussion

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