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aromatic organic material containing an ester or other carbonyl-bearing substituted benzene component, possibly with alkyl and vinyl/ether-like substitution

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Жыйынтык №: 20250705162925207332734 Ээси: Admin Пикирлер: 0
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FTIR ANALYSIS REPORT

FTIR Spectrum Analysis Report

No.: 20250705162925207332734 Date: 2025-07-05 08:30:56 Reported by: FTIR.fun Contact: [email protected]

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Top15

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Top 15 candidates

Reference library candidates

Rank Match % Compound Name Formula / SMILES Library preview Action
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Based on the library matches and evidence above.

Conclusion

aromatic organic material containing an ester or other carbonyl-bearing substituted benzene component, possibly with alkyl and vinyl/ether-like substitution

General assessment
-
#200 Initial rank 1 Current rank 1 Library lead match 0.0%
Conclusion
  1. 1732 cm-1 strongly supports the presence of a carbonyl-bearing component.
  2. 1250-1036 cm-1 supports C-O functionality consistent with ester or ether-type substitution.
  3. 1607, 1581, 1510, 830, and 758 cm-1 support a substituted aromatic ring.
Main limitation

The final library label N-prop-2-enylaniline would imply an aniline/allyl aromatic amine, but the observed strong 1732 cm-1 carbonyl band is not explained by that structure.

Evidence & interpretation
Evidence

Key evidence

Китепкананын алдыңкы дал келүүсү
N-prop-2-enylaniline #200 | match 0.0%
Материалдын багыты
aromatic organic material containing an ester or other carbonyl-bearing substituted benzene component, possibly with alkyl and vinyl/ether-like substitution The current FTIR result does not support a firm assignment to the library hit N-prop-2-enylaniline as a specific compound. The spectrum is better described more broadly as an aromatic substituted organic material with clear alkyl C-H bands, aromatic ring bands, and a strong carbonyl absorption near 1732 cm-1 consistent with an ester or related carbonyl-containing substituent on an aromatic framework. This broader direction is chemically supportable from the observed bands, whereas the top library match is low-confidence and does not explain the strong carbonyl feature.
Support

Evidence supporting the conclusion

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

  1. The current FTIR result does not support a firm assignment to the library hit N-prop-2-enylaniline as a specific compound. The spectrum is better described more broadly as an aromatic substituted organic material with clear alkyl C-H bands, aromatic ring bands, and a strong carbonyl absorption near 1732 cm-1 consistent with an ester or related carbonyl-containing substituent on an aromatic framework. This broader direction is chemically supportable from the observed bands, whereas the top library match is low-confidence and does not explain the strong carbonyl feature.
  2. 1732 cm-1 strongly supports the presence of a carbonyl-bearing component.
  3. 1250-1036 cm-1 supports C-O functionality consistent with ester or ether-type substitution.
  4. 1607, 1581, 1510, 830, and 758 cm-1 support a substituted aromatic ring.
  5. 2965, 2929, and 2869 cm-1 support alkyl groups attached to the main structure.
  6. 915 cm-1 leaves open the possibility of vinyl or allyl substitution.
  7. Observed bands at 1607, 1581, and 1510 cm-1 support an aromatic ring-containing material.
  8. Bands at 3057 cm-1 and 758/830 cm-1 are consistent with aromatic C-H stretching and out-of-plane ring C-H bending from a substituted benzene ring.
  9. Bands at 2965, 2929, and 2869 cm-1 indicate aliphatic C-H stretching from alkyl substitution.
  10. The strong band at 1732 cm-1 indicates a carbonyl group, most plausibly an ester or another non-conjugated carbonyl-containing substituent.
  11. Bands at 1250, 1183, 1108, and 1036 cm-1 are compatible with C-O stretching, which supports an ester or ether-like component.
  12. A band at 915 cm-1 can be compatible with a terminal vinyl or allylic-type feature, but this is not sufficient by itself for a specific allyl-aniline assignment.
  13. The Top-15 library pattern broadly contains many substituted aromatic molecules with heteroatom-containing substituents, but the retrieval quality is extremely weak because all listed similarities are 0.000.
Limitations

Evidence that limits the conclusion

  • The final library label N-prop-2-enylaniline would imply an aniline/allyl aromatic amine, but the observed strong 1732 cm-1 carbonyl band is not explained by that structure.
  • The library search provides no meaningful numerical support because the reported top-candidate similarities are all 0.000.
  • No direct reference match or related-literature match independently supports the specific entity assignment.
  • The carbonyl type cannot be fixed securely from the present evidence alone; ester is plausible, but other carbonyl-containing aromatic derivatives remain possible.
  • The 915 cm-1 band is suggestive but not sufficient to confirm a terminal alkene or allyl group.
  • The substitution pattern on the aromatic ring cannot be assigned confidently from the current peak list alone.
  • Because the retrieval is weak and heterogeneous, the sample may be a different aromatic carbonyl-containing material than the named library candidate.
Recommendation

Suggested next verification

  • Re-examine the full spectrum, especially band shape and intensity in the 1800-1500 cm-1 and 1300-1000 cm-1 regions, to distinguish ester from ketone, aldehyde, or other carbonyl classes.
  • Check carefully for N-H stretching in the 3500-3300 cm-1 region and for any amine-related bending bands to test whether an aniline-type component is actually present.
  • Compare the sample directly against authenticated FTIR references for substituted aromatic esters, aromatic ethers, and allyl-substituted aromatic compounds rather than relying on the present low-confidence hit.
  • If available, confirm the carbonyl-bearing substituent by complementary Raman, GC-MS, or NMR analysis, with special attention to ester and vinyl/allyl signatures.
Peak analysis

Detected peaks and interpretation

★ = Literature-supported peak assignment.

Index Characteristic Wavenumber Absorbance Evidence One-line interpretation Citation Confidence
1 · 1510 1.00 - - - -
2 · 1250 0.74 - - - -
3 · 830 0.58 - - - -
4 · 1036 0.47 - - - -
5 · 1183 0.45 - - - -
6 · 1607 0.43 - - - -
7 · 2965 0.38 - - - -
8 · 1108 0.36 - - - -
9 · 1458 0.36 - - - -
10 · 2929 0.34 - - - -
11 · 1297 0.31 - - - -
12 · 2869 0.28 - - - -
13 · 1581 0.23 - - - -
14 · 915 0.19 - - - -
15 · 1732 0.17 - - - -
16 · 1362 0.16 - - - -
17 · 1382 0.15 - - - -
18 · 758 0.11 - - - -
19 · 3057 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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