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oxygenated carbonyl compound, most consistent with an ester or carbonate

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Tulemuse nr.: 20250505154523192666371 Omanik: Kamila Kommentaarid: 0
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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

General assessment
-
#81980 Initial rank 1 Current rank 1 Library lead match 0.0%
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.
Main limitation

The library match quality is extremely weak: all reported top candidates have 0.000 similarity, so the named top hit cannot be treated as a reliable identification.

Evidence & interpretation
Evidence

Key evidence

Raamatukogu juhtiv vaste
Diethyl carbonate #81980 | match 0.0%
Materjali suund
oxygenated carbonyl compound, most consistent with an ester or carbonate The spectrum is most safely interpreted as an oxygenated carbonyl-containing organic material, with the strongest support for an ester-like or carbonate-like structure rather than a firm assignment to Diethyl carbonate itself. The key evidence is a strong carbonyl band at 1722 cm-1 together with multiple C-O stretching features at 1274, 1125, and 1076 cm-1, plus aliphatic C-H absorption near 2923 cm-1. Although the top library hit is Diethyl carbonate, the retrieval confidence is effectively absent and no direct reference or closely aligned literature evidence confirms that specific identity.
Support

Evidence supporting the conclusion

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

  1. The spectrum is most safely interpreted as an oxygenated carbonyl-containing organic material, with the strongest support for an ester-like or carbonate-like structure rather than a firm assignment to Diethyl carbonate itself. The key evidence is a strong carbonyl band at 1722 cm-1 together with multiple C-O stretching features at 1274, 1125, and 1076 cm-1, plus aliphatic C-H absorption near 2923 cm-1. Although the top library hit is Diethyl carbonate, the retrieval confidence is effectively absent and no direct reference or closely aligned literature evidence confirms that specific identity.
  2. 1722 cm-1 is a characteristic carbonyl absorption consistent with an ester-like or carbonate-like functionality.
  3. 1274, 1125, and 1076 cm-1 together support multiple C-O stretching bands expected for oxygenated carbonyl compounds.
  4. 2923 cm-1 supports alkyl C-H stretching, consistent with an organic ester/carbonate framework.
  5. Several leading library candidates share ester-type C(=O)-O chemistry, which agrees with the observed carbonyl plus C-O band pattern.
  6. A prominent band at 1722 cm-1 supports a carbonyl group in a range typical of esters or related oxygenated carbonyl compounds.
  7. Bands at 1274, 1125, and 1076 cm-1 support C-O single-bond stretching, which is consistent with ester- or carbonate-type functionality.
  8. The band at 2923 cm-1 indicates aliphatic C-H stretching, supporting an organic alkyl-containing material.
  9. Lower-wavenumber bands at 744 and 703 cm-1 may reflect skeletal, substitution, or out-of-plane motions, but they are not sufficient here to establish a specific aromatic or halogenated identity.
  10. The Top-15 library pattern contains many ester-bearing candidates such as ethyl benzoate, butyl benzoate, phenylethyl benzoate, and ethyl 4-fluorobenzoate, so the common retrievable chemistry is an oxygenated carbonyl compound with C-O bonds rather than one secure named substance.
Limitations

Evidence that limits the conclusion

  • The library match quality is extremely weak: all reported top candidates have 0.000 similarity, so 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.

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 - - - -
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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