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carbonyl-containing aliphatic organic material with methyl groups

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N.º de resultado: 20241014090233450343515 Propietario: Admin Comentarios: 1
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FTIR ANALYSIS REPORT

FTIR Spectrum Analysis Report

No.: 20241014090233450343515 Date: 2024-10-14 06:32:46 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
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Based on the library matches and evidence above.

Conclusion

carbonyl-containing aliphatic organic material with methyl groups

General assessment
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#16755 Initial rank 1 Current rank 1 Library lead match 0.0%
Conclusion
  1. 1726 cm-1 supports a characteristic carbonyl absorption.
  2. 2958 and 2873 cm-1 support aliphatic C-H stretching.
  3. 1452 and 1382 cm-1 support methyl-containing aliphatic structure.
Main limitation

The nearest library result has 0.000 similarity and therefore does not provide meaningful entity-level support.

Evidence & interpretation
Evidence

Key evidence

Coincidencia principal de la biblioteca
0-00-0 #16755 | match 0.0%
Dirección del material
carbonyl-containing aliphatic organic material with methyl groups The FTIR pattern supports a broad assignment to a carbonyl-containing aliphatic organic material with methyl substitution, but the library match itself is non-specific and there is no direct or related literature evidence that securely identifies a narrower substance. The strongest sample-based features are the ester- or ketone-like carbonyl band at 1726 cm-1, aliphatic C-H stretching at 2958 and 2873 cm-1, CH deformation bands at 1452 and 1382 cm-1, and several strong fingerprint-region absorptions at 1235, 1160, and 1063 cm-1 consistent with C-O-containing carbonyl chemistry. Bands near 992, 941, 908, 841, and 759 cm-1 indicate additional fingerprint structure, but without stronger corroborating evidence they do not justify a specific entity claim.
Support

Evidence supporting the conclusion

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

  1. 1726 cm-1 supports a characteristic carbonyl absorption.
  2. 2958 and 2873 cm-1 support aliphatic C-H stretching.
  3. 1452 and 1382 cm-1 support methyl-containing aliphatic structure.
  4. 1235, 1160, and 1063 cm-1 support C-O-containing functionality alongside the carbonyl.
  5. The overall spectrum is consistent with an oxygenated aliphatic organic material rather than a simple hydrocarbon.
  6. A strong band at 1726 cm-1 indicates a carbonyl-containing material.
  7. Bands at 2958 and 2873 cm-1 support aliphatic methyl and/or methylene C-H stretching.
  8. Absorptions at 1452 and 1382 cm-1 are consistent with aliphatic CH bending, including methyl contribution.
  9. Fingerprint-region bands at 1235, 1160, and 1063 cm-1 are compatible with C-O single-bond vibrations often seen in oxygenated carbonyl compounds such as esters.
  10. Additional bands at 992, 941, 908, 841, and 759 cm-1 show structured fingerprint features but are not, by themselves here, sufficient for a secure narrow assignment.
  11. The Top-15 library pattern broadly points to methyl and N-H motifs, but the candidate set is internally mixed and the retrieval confidence is effectively absent, so that consensus can only be used cautiously.
Limitations

Evidence that limits the conclusion

  • The nearest library result has 0.000 similarity and therefore does not provide meaningful entity-level support.
  • Top-ranked library candidates do not converge on one chemically consistent named material.
  • The library consensus mentions N-H-related motifs, but the sample does not show a clear N-H stretching band in the usual 3300-3500 cm-1 region.
  • A narrower assignment requiring aromatic, chlorine, sulfur oxide, or clear nitrogen functionality is not supported by the observed peak list.
  • It remains uncertain whether the 1726 cm-1 band represents an ester, ketone, acid derivative, or mixed material containing more than one carbonyl environment.
  • The fingerprint bands below 1000 cm-1 could reflect substitution pattern, unsaturation, or out-of-plane modes, but the present evidence does not constrain these possibilities reliably.
  • Because the reference library comparison is effectively non-matching, the final conclusion must remain at a broad material-direction level rather than a named substance.
Recommendation

Suggested next verification

  • Verify whether the sample is an ester by checking for strong companion C-O bands in the full original spectrum and by comparing relative intensity around 1250-1050 cm-1.
  • Inspect the raw spectrum for any weak N-H or O-H stretching features above 3000 cm-1 to test the library suggestion of N-H versus a purely oxygenated carbonyl material.
  • Compare against targeted reference spectra for common aliphatic esters, ketones, and acrylate-type materials that absorb near 1726, 1235, 1160, and 1063 cm-1.
  • If available, use complementary GC-MS or NMR to distinguish a single oxygenated organic compound from a mixture or formulated material.
Peak analysis

Detected peaks and interpretation

★ = Literature-supported peak assignment.

Index Characteristic Wavenumber Absorbance Evidence One-line interpretation Citation Confidence
1 · 1726 1.00 - - - -
2 · 1160 0.85 - - - -
3 · 1235 0.36 - - - -
4 · 1063 0.29 - - - -
5 · 1452 0.23 - - - -
6 · 2958 0.23 - - - -
7 · 841 0.21 - - - -
8 · 941 0.21 - - - -
9 · 992 0.20 - - - -
10 · 908 0.16 - - - -
11 · 759 0.16 - - - -
12 · 1382 0.15 - - - -
13 · 2873 0.12 - - - -
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
Discusión

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  • 14 Oct '24

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