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Aromatic/methyl organic compound with carboxyl/carbonyl and phosphate or C-O groups

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N. risultato: 20260417121108261455648 Proprietario: f Commenti: 0
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FTIR ANALYSIS REPORT

FTIR Spectrum Analysis Report

No.: 20260417121108261455648 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
Reference candidates load with this Top-15 workbench.

Based on the library matches and evidence above.

Conclusion

Aromatic/methyl organic compound with carboxyl/carbonyl and phosphate or C-O groups

General assessment
Confidenza complessiva
#62035 Initial rank 1 Current rank 1 Library lead match 76.4%
Conclusion
  1. The reference library comparison shows moderate similarity to 3‑chloropyridine and a broader consensus toward aromatic and methyl‑containing compounds.
  2. Direct literature assignments confirm carboxyl and carbonyl vibrations at the observed positions.
  3. The presence of C–O stretching bands aligns with the supporting groups of the library’s top‑15 candidates, such as ester, carboxyl, and methoxy.
Main limitation

The 1018 cm⁻¹ band has been previously assigned to silicon‑oxygen [3] and phosphate in separate studies, introducing assignment ambiguity.

Evidence & interpretation
Evidence

Key evidence

Corrispondenza principale della libreria
3-Chloropyridine #62035 | match 76.4%
Direzione del materiale
Aromatic/methyl organic compound with carboxyl/carbonyl and phosphate or C-O groups The FTIR spectrum is consistent with an aromatic or methyl‑containing organic material that also exhibits clear carbonyl and carboxylate signatures. A strong band at 1713 cm⁻¹ reveals carbonyl (C=O) stretching typical of esters, ketones, or carboxylic acids, while the peak at 1409 cm⁻¹ matches carboxylate symmetric stretching. Absorptions at 1018 and 1108 cm⁻¹ lie in the C–O stretching region and can originate from organic esters, polysaccharides, or phosphate groups. The library’s top match, 3‑chloropyridine, is not confirmed because the expected C–Cl vibrations are absent; the collective evidence points toward a mixed organic system with both carbonyl/carboxyl and C–O/phosphate character.
Supporting peaks
1018 cm-1 1108 cm-1 1409 cm-1 1713 cm-1
Supporting groups
methyl aromatic ring carboxyl c_o_single_bond ring_6m phosphate
Support

Evidence supporting the conclusion

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

  1. The FTIR spectrum is consistent with an aromatic or methyl‑containing organic material that also exhibits clear carbonyl and carboxylate signatures. A strong band at 1713 cm⁻¹ reveals carbonyl (C=O) stretching typical of esters, ketones, or carboxylic acids, while the peak at 1409 cm⁻¹ matches carboxylate symmetric stretching. Absorptions at 1018 and 1108 cm⁻¹ lie in the C–O stretching region and can originate from organic esters, polysaccharides, or phosphate groups. The library’s top match, 3‑chloropyridine, is not confirmed because the expected C–Cl vibrations are absent; the collective evidence points toward a mixed organic system with both carbonyl/carboxyl and C–O/phosphate character.
  2. The reference library comparison shows moderate similarity to 3‑chloropyridine and a broader consensus toward aromatic and methyl‑containing compounds.
  3. Direct literature assignments confirm carboxyl and carbonyl vibrations at the observed positions.
  4. The presence of C–O stretching bands aligns with the supporting groups of the library’s top‑15 candidates, such as ester, carboxyl, and methoxy.
  5. The band at 1713 cm⁻¹ is characteristic of carbonyl stretching, supported by literature reporting C=O in grafted natural rubber derivatives [4].
  6. The peak at 1409 cm⁻¹ is assigned to carboxylate symmetric stretching, consistent with a photodegradation study of polyimides [1].
  7. Absorptions at 1018 and 1108 cm⁻¹ fall within the C–O stretching region, commonly observed in organic esters, cellulose, and phosphate‑containing materials.
  8. Major peak assignments include 1108: Related literature: Possible siloxane/Si-O-Si asymmetric stretch pattern; C-O stretching/alcohol/cellulose region | Direct reference: alkyl c h; carbonyl; 1713: Related literature: Carbonyl C=O stretch (ester/carboxylic acid) | Direct reference: alkyl c h; carbonyl; 1018: Related literature: Phosphate group absorption (P-O stretching); Possible siloxane/Si-O-Si asymmetric stretch pattern | Direct reference: alkyl c h; carbonyl; 1409: Related literature: Carboxylate symmetric stretch or CH2 bending | Direct reference: alkyl c h; carbonyl.
Limitations

Evidence that limits the conclusion

  • The 1018 cm⁻¹ band has been previously assigned to silicon‑oxygen [3] and phosphate in separate studies, introducing assignment ambiguity.
  • The absence of characteristic C–Cl stretching bands below 800 cm⁻¹ does not support the chlorinated aromatic structure of 3‑chloropyridine.
  • Whether the C–O‑rich bands represent organic ester, polysaccharide, or phosphate cannot be distinguished by FTIR alone.
  • The collected spectral range lacks low‑wavenumber vibrations that would be necessary to confirm halogen or metal‑oxygen bonds.
  • The library match confidence is moderate (0.76) and the spectral features suggest a mixture rather than a single pure entity.
Recommendation

Suggested next verification

  • Perform elemental analysis (e.g., XRF or EDX) to determine the presence of phosphorus, chlorine, or silicon.
  • Acquire extended‑range or far‑IR spectra to examine bands below 600 cm⁻¹ for halogen and metal‑oxygen modes.
  • Apply separation techniques such as chromatography to resolve the mixture before further spectroscopic characterization.
Peak analysis

Detected peaks and interpretation

★ = Literature-supported peak assignment.

Index Characteristic Wavenumber Absorbance Evidence One-line interpretation Citation Confidence
1 ★ 1108 1.00 Assegnazione della letteratura analogica La banda a 1108 cm-1 è assegnata a C-O stretching/alcohol/cellulose region[5][S4]. [5], [S4] Confidenza LLM
2 ★ 1713 0.88 Assegnazione supportata dalla letteratura La banda a 1713 cm-1 è assegnata a carbonyl[8]. [8] Confidenza LLM
3 ★ 1018 0.55 Assegnazione della letteratura analogica La banda a 1018 cm-1 è assegnata a C-O stretching/alcohol/cellulose region[5][S4]. [5], [S4] Confidenza LLM
4 ★ 1409 0.43 Assegnazione della letteratura analogica La banda a 1409 cm-1 è assegnata a Carboxylate symmetric stretch or CH2 bending[S2]. [S2] Confidenza LLM
Literature

References

394 local KG peak-level literature source(s) kept in the candidate pool; peaks 1018, 1108, 1409, 1713; groups =c_h_in_plane_deformation, acetate, acetone_or_aliphatic_diketone, acrylamide_unit.

No. Title DOI Page
[1] Ha 和 West - 2002 - Studies on the photodegradation of polarized UV-ex 10.1002/app.11315 -
[2] Bhujel 等 - 2018 - Synthesis and Characterization of Silicon Nanowire 10.1007/s11665-018-3179-z -
[3] Ashby 等 - 2013 - The effect of alkyl chain length on the level of c 10.1007/s11051-013-1425-8 -
[4] Aritonang 等 - 2019 - Grafting of Oleic Acid On Cyclic Natural Rubber Re 10.13005/ojc/350119 -
[5] Kert 等 - 2021 - Application of Fragrance Microcapsules onto Cotton 10.3390/coatings11101181 12
[6] Sciutto 等 - 2017 - A Multivariate Methodological Workflow for the Ana 10.1155/2017/4938145 9
[7] Rosello 等 - 2023 - Investigating phosphate-adsorption behaviour on a 10.1071/sr22011 54
[8] Aguilar-Bolados 等 - 2020 - SEBS-Grafted Itaconic Acid as Compatibilizer for E 10.3390/polym12030643 4
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
Discussione

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