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oxygenated carbonyl compound, most consistent with an ester or carbonate

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Номер на резултат: 20250505154523192666371 Собственик: Kamila Коментари: 0
  • Translating report into български. English is shown for now.
FTIR ANALYSIS REPORT

FTIR Spectrum Analysis Report

No.: 20250505154523192666371 Date: 2025-05-06 03:33:57 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

oxygenated carbonyl compound, most consistent with an ester or carbonate

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Conclusion
  1. 1722 cm-1 is a characteristic carbonyl absorption consistent with an ester-like or carbonate-like functionality.
  2. 1274, 1125, and 1076 cm-1 together support multiple C-O stretching bands expected for oxygenated carbonyl compounds.
  3. 2923 cm-1 supports alkyl C-H stretching, consistent with an organic ester/carbonate framework.
Evidence & interpretation
Evidence

Key evidence

Съвпадение по библиотечен водещ
Diethyl carbonate #81980
Limitations

Evidence that limits the conclusion

  • The library match quality is extremely weak: all reported top candidates have 0.000 similarity, S-O the named top hit cannot be treated as a reliable identification.
  • The Top-15 candidates are chemically mixed, including carbonate, benzoate esters, fluorinated species, aldehydes, and N-containing compounds, which limits confidence in any narrow assignment.
  • No related-literature evidence was recovered to narrow the structure beyond a broad oxygenated carbonyl direction.
  • The present peak list supports functional groups more strongly than a unique molecule.
  • It remains uncertain whether the carbonyl-containing material is a simple aliphatic ester, a carbonate, or an aromatic ester.
  • The lower-frequency bands do not securely distinguish between non-aromatic and aromatic ester subclasses in the absence of stronger corroborating features.
Recommendation

Suggested next verification

  • Reacquire the FTIR spectrum with full baseline-corrected intensity data and a wider interpretive review of the 1800-650 cm-1 region to better resolve the carbonyl and C-O pattern.
  • Check specifically for ester versus carbonate differentiation by examining the exact shape and relative intensity of the 1274, 1125, and 1076 cm-1 bands.
  • Inspect the 3100-3000 cm-1 and 1600-1500 cm-1 regions for aromatic C-H and ring bands to test whether an aromatic benzoate-type ester is present.
  • If the sample is liquid or extractable, confirm by GC-MS or LC-MS to distinguish Diethyl carbonate from other low-molecular-weight esters or carbonate-containing compounds.
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 · 1274 1.00 - - - -
2 · 1722 0.39 - - - -
3 · 744 0.25 - - - -
4 · 1125 0.25 - - - -
5 · 1076 0.19 - - - -
6 · 703 0.14 - - - -
7 · 961 0.12 - - - -
8 · 2923 0.12 - - - -
9 · 1462 0.11 - - - -
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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): [(650, 4000)]

Raw spectrum without baseline correction or other processing:

Sample spectrum image
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