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long-chain aliphatic hydrocarbon material with carbonyl and hydroxyl/amine-type functionality

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Nambari ya Matokeo: 20250214204153576407088 Mmiliki: Admin Maoni: 1
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FTIR ANALYSIS REPORT

FTIR Spectrum Analysis Report

No.: 20250214204153576407088 Date: 2025-02-15 07:46:40 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
Reference candidates load with this Top-15 workbench.

Based on the library matches and evidence above.

Conclusion

long-chain aliphatic hydrocarbon material with carbonyl and hydroxyl/amine-type functionality

General assessment
-
#114 Initial rank 1 Current rank 1 Library lead match 0.0%
Conclusion
  1. 2913 and 2851 cm-1 are characteristic aliphatic C-H stretching bands from long methylene-rich chains.
  2. 1464 cm-1 and 720 cm-1 are consistent with methylene deformation and rocking in extended long-chain aliphatic materials.
  3. 1748 cm-1 supports a carbonyl-bearing component not explained by a plain saturated hydrocarbon alone.
Main limitation

The library top hit, 1-Bromodocosane, is a simple long-chain bromoalkane and does not account for the observed 1748 cm-1 carbonyl band.

Evidence & interpretation
Evidence

Key evidence

Mechi inayoongoza ya maktaba
1-Bromodocosane #114 | match 0.0%
Mwelekeo wa nyenzo
long-chain aliphatic hydrocarbon material with carbonyl and hydroxyl/amine-type functionality The library top hit is 1-Bromodocosane, but the match quality is effectively absent and the sample spectrum contains bands that are not consistent with a simple bromoalkane alone. The observed strong aliphatic C-H stretching region (2913, 2851 cm-1) and methylene-related bands including 1464 and 720 cm-1 support a long-chain hydrocarbon component. However, the clear band at 1748 cm-1 indicates a carbonyl group, and the broad/paired absorption near 3272-3321 cm-1 indicates hydroxyl and/or amine-type functionality, which substantially broadens the chemically supportable conclusion beyond the library's named top hit. On the present evidence, the sample is better described as a long-chain aliphatic organic material containing an additional carbonyl-bearing and hydrogen-bonding functional group rather than being assigned specifically as 1-Bromodocosane.
Support

Evidence supporting the conclusion

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

  1. The library top hit is 1-Bromodocosane, but the match quality is effectively absent and the sample spectrum contains bands that are not consistent with a simple bromoalkane alone. The observed strong aliphatic C-H stretching region (2913, 2851 cm-1) and methylene-related bands including 1464 and 720 cm-1 support a long-chain hydrocarbon component. However, the clear band at 1748 cm-1 indicates a carbonyl group, and the broad/paired absorption near 3272-3321 cm-1 indicates hydroxyl and/or amine-type functionality, which substantially broadens the chemically supportable conclusion beyond the library's named top hit. On the present evidence, the sample is better described as a long-chain aliphatic organic material containing an additional carbonyl-bearing and hydrogen-bonding functional group rather than being assigned specifically as 1-Bromodocosane.
  2. 2913 and 2851 cm-1 are characteristic aliphatic C-H stretching bands from long methylene-rich chains.
  3. 1464 cm-1 and 720 cm-1 are consistent with methylene deformation and rocking in extended long-chain aliphatic materials.
  4. 1748 cm-1 supports a carbonyl-bearing component not explained by a plain saturated hydrocarbon alone.
  5. 3272-3321 cm-1 supports hydroxyl and/or amine-type hydrogen-bonding functionality.
  6. The leading library candidates are largely long-chain aliphatics, sulfur-linked aliphatics, fatty-chain amides/alcohols, and polyethylene-like materials, indicating a common hydrocarbon-chain motif.
  7. The sample shows characteristic long-chain aliphatic bands at 2913 and 2851 cm-1 together with a methylene rocking band near 720 cm-1, consistent with extended -(CH2)n- content.
  8. A strong band at 1748 cm-1 supports the presence of a carbonyl-containing group such as an ester, acid derivative, or related oxygenated function.
  9. Absorptions at 3272 and 3321 cm-1 indicate hydrogen-bonding functionality, most reasonably hydroxyl and/or N-H containing groups.
  10. The Top-15 library pattern is dominated by long-chain aliphatic compounds and polyethylene-like entries, which supports a hydrocarbon-rich matrix, but the retrieved matches do not provide a credible narrow compound-level identification.
  11. No direct reference match or related literature match was recovered to independently confirm a specific named material.
Limitations

Evidence that limits the conclusion

  • The library top hit, 1-Bromodocosane, is a simple long-chain bromoalkane and does not account for the observed 1748 cm-1 carbonyl band.
  • 1-Bromodocosane also does not explain the 3272-3321 cm-1 hydrogen-bonding absorption region.
  • All listed library similarities are 0.000, so the retrieval does not support a reliable entity-level identification.
  • The library consensus text suggesting oxygen heterocycle / n eq o is not directly supported by the specific observed peak pattern strongly enough to justify that narrower direction.
  • The spectrum supports a hydrocarbon-rich material with additional functionalization, but it does not uniquely distinguish among ester-, alcohol-, amide-, acid-, or mixed-component long-chain organics.
  • A halogenated assignment remains unconfirmed because no sample-specific bromine band evidence is provided here.
  • The current evidence cannot determine whether the sample is a single compound, an additive-containing material, or a mixture.
Recommendation

Suggested next verification

  • Verify the carbonyl assignment by inspecting the full fingerprint region for ester C-O stretching bands, especially in the approximate 1300-1000 cm-1 range.
  • Check for N-H versus O-H character by examining the shape and breadth of the 3272-3321 cm-1 region and by looking for accompanying amide bands near 1650-1550 cm-1 if available.
  • If brominated identity is important, confirm with an orthogonal method such as GC-MS, LC-MS, or XRF/elemental halogen analysis rather than FTIR alone.
  • If the sample may be a polymer or formulated material, compare against reference spectra for long-chain esters, fatty amides, fatty alcohols, oxidized polyethylene, and wax-like hydrocarbon mixtures.
Peak analysis

Detected peaks and interpretation

★ = Literature-supported peak assignment.

Index Characteristic Wavenumber Absorbance Evidence One-line interpretation Citation Confidence
1 · 2913 1.00 - - - -
2 · 2851 0.87 - - - -
3 · 720 0.37 - - - -
4 · 1464 0.36 - - - -
5 · 1418 0.12 - - - -
6 · 3321 0.11 - - - -
7 · 3272 0.11 - - - -
8 · 1327 0.11 - - - -
9 · 1748 0.10 - - - -
10 · 1409 0.10 - - - -
11 · 1369 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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  • 15 Feb '25

This is the FTIR analysis result of a PDF file uploaded by a user with IP 217.xxx.xxx.79 . The original image is shown below. Due to the peak height threshold setting, some weak peaks were not included in the analysis and will be supplemented later.20250215152629.png

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