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carboxylate salt with a six-membered ring, plausibly aromatic

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№ результата: 20250528113050232669816 Владелец: publicuser Комментарии: 1
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FTIR ANALYSIS REPORT

FTIR Spectrum Analysis Report

No.: 20250528113050232669816 Date: 2025-05-28 12:45:41 Reported by: FTIR.fun Contact: [email protected]

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Top15

Similarity-ranked Top-15 library comparison

Choose matching result groups:
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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

carboxylate salt with a six-membered ring, plausibly aromatic

General assessment
-
#37733 Initial rank 1 Current rank 1 Library lead match 0.0%
Conclusion
  1. Top-15 library candidates are dominated by carboxylate salts, supporting a carboxylate-containing material direction.
  2. The leading library label is SODIUM BENZOATE, which is chemically consistent with a ring-bearing carboxylate salt direction.
  3. Bands at 1546 and 1425 cm-1 support a carboxylate salt interpretation more than a simple neutral hydrocarbon.
Main limitation

The library confidence is reported as low, with no meaningful similarity separation among top candidates.

Evidence & interpretation
Evidence

Key evidence

Основное совпадение из библиотеки
SODIUM BENZOATE #37733 | match 0.0%
Направление материала
carboxylate salt with a six-membered ring, plausibly aromatic The ordinary FTIR search does not support a firm compound-level identification, even though SODIUM BENZOATE is the nearest library entry. The stronger chemically supportable conclusion is that the sample is consistent with a carboxylate-containing salt and shows evidence of a six-membered ring, with an aromatic ring remaining plausible. This broader direction fits the Top-15 library pattern better than a specific named material because the retrieval confidence is very low and there is no direct reference or related-literature confirmation.
Support

Evidence supporting the conclusion

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

  1. The ordinary FTIR search does not support a firm compound-level identification, even though SODIUM BENZOATE is the nearest library entry. The stronger chemically supportable conclusion is that the sample is consistent with a carboxylate-containing salt and shows evidence of a six-membered ring, with an aromatic ring remaining plausible. This broader direction fits the Top-15 library pattern better than a specific named material because the retrieval confidence is very low and there is no direct reference or related-literature confirmation.
  2. Top-15 library candidates are dominated by carboxylate salts, supporting a carboxylate-containing material direction.
  3. The leading library label is SODIUM BENZOATE, which is chemically consistent with a ring-bearing carboxylate salt direction.
  4. Bands at 1546 and 1425 cm-1 support a carboxylate salt interpretation more than a simple neutral hydrocarbon.
  5. Bands at 794 and 3058 cm-1 support the presence of ring-associated, and possibly aromatic, structural features.
  6. The library consensus explicitly points to a six-membered ring pattern.
  7. The nearest library hit is SODIUM BENZOATE, but the reported match confidence is low and the leading candidates all have zero similarity separation, so the ranking is not selective enough for an entity claim.
  8. Across the Top-15 library candidates, the clearest common chemistry is a carboxylate-type C=O/O-containing motif; several leading entries are sodium or potassium carboxylates.
  9. The library consensus also points to a six-membered ring, and the sample includes bands in the 794 and 3058 cm-1 region that are compatible with ring-based and possibly aromatic C-H vibrations.
  10. The sample band at 1664 cm-1 is consistent with a carbonyl-containing environment, while strong features at 1546 and 1425 cm-1 are compatible with asymmetric and symmetric carboxylate stretching in salts.
  11. Because no direct literature reference and no stable related-literature match were recovered, the spectrum is better described at the material-direction level than as a confirmed specific substance.
Limitations

Evidence that limits the conclusion

  • The library confidence is reported as low, with no meaningful similarity separation among top candidates.
  • The top candidates include both aromatic carboxylates and long-chain aliphatic carboxylates, so the retrieval does not uniquely define the ring type or exact compound.
  • No related-literature evidence independently confirms a benzoate assignment.
  • It remains uncertain whether the ring is definitively aromatic or whether the sample is a different metal carboxylate that happens to share similar FTIR features.
  • The counterion cannot be confirmed from these FTIR data alone.
  • The present evidence does not securely distinguish SODIUM BENZOATE from other sodium or potassium carboxylates with ring-containing structures.
Recommendation

Suggested next verification

  • Check for the characteristic benzoate ring pattern by closely inspecting the 1600-1450 cm-1 and 900-675 cm-1 regions at higher spectral quality.
  • Compare the separation and shape of the 1546 and 1425 cm-1 bands against authenticated spectra of sodium benzoate and other metal carboxylates.
  • Use complementary analysis such as Raman, XRD, or MS to determine whether the organic group is aromatic and to help distinguish benzoate from aliphatic carboxylates.
  • If sodium benzoate is specifically suspected, confirm with a reference standard measured under the same sampling conditions.
Peak analysis

Detected peaks and interpretation

★ = Literature-supported peak assignment.

Index Characteristic Wavenumber Absorbance Evidence One-line interpretation Citation Confidence
1 · 2884 1.00 - - - -
2 · 1546 0.80 - - - -
3 · 2815 0.60 - - - -
4 · 1425 0.36 - - - -
5 · 794 0.30 - - - -
6 · 2846 0.30 - - - -
7 · 1021 0.27 - - - -
8 · 1059 0.25 - - - -
9 · 1357 0.24 - - - -
10 · 1241 0.21 - - - -
11 · 717 0.20 - - - -
12 · 2570 0.20 - - - -
13 · 2477 0.17 - - - -
14 · 2671 0.15 - - - -
15 · 654 0.14 - - - -
16 · 3058 0.12 - - - -
17 · 1481 0.11 - - - -
18 · 1664 0.10 - - - -
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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  • 28 Май '25

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