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oxygenated long-chain aliphatic carbonyl material, most plausibly ester-like

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結果編號: 20250529144125807620218 擁有者: publicuser 評論: 0
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FTIR ANALYSIS REPORT

FTIR Spectrum Analysis Report

No.: 20250529144125807620218 Date: 2025-05-29 19:43:08 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 long-chain aliphatic carbonyl material, most plausibly ester-like

General assessment
-
#14602 Initial rank 1 Current rank 1 Library lead match 0.0%
Conclusion
  1. Top-15 library consensus points to oxygen-containing compounds.
  2. Most leading library candidates are long-chain esters, diesters, hydroxy esters, or related oxygenated aliphatic materials.
  3. The sample shows a strong carbonyl band at 1735 cm-1 together with multiple C-O region bands at 1074, 1165, and 1240 cm-1.
Main limitation

The reference library comparison is low-confidence, and all top candidates are reported with zero similarity, so the top hit cannot be treated as a reliable identification.

Evidence & interpretation
Evidence

Key evidence

資料庫主要匹配
propyl (Z)-octadec-9-enoate #14602 | match 0.0%
材料方向
oxygenated long-chain aliphatic carbonyl material, most plausibly ester-like The FTIR pattern supports an oxygen-containing organic material with a strong carbonyl band and dominant aliphatic hydrocarbon character. The leading library hit is propyl (Z)-octadec-9-enoate, and the broader Top-15 pattern is heavily populated by fatty esters, diesters, and other oxygenated long-chain compounds. However, the library match quality is extremely weak, with all listed candidates at effectively zero similarity and no direct reference or related-literature confirmation. A narrow assignment to the specific library compound is therefore not chemically secure. The most supportable conclusion is an oxygenated long-chain aliphatic carbonyl material, most plausibly ester-like, with possible additional hydroxyl-containing content indicated by the broad 3393-3433 cm-1 region.
Support

Evidence supporting the conclusion

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

  1. The FTIR pattern supports an oxygen-containing organic material with a strong carbonyl band and dominant aliphatic hydrocarbon character. The leading library hit is propyl (Z)-octadec-9-enoate, and the broader Top-15 pattern is heavily populated by fatty esters, diesters, and other oxygenated long-chain compounds. However, the library match quality is extremely weak, with all listed candidates at effectively zero similarity and no direct reference or related-literature confirmation. A narrow assignment to the specific library compound is therefore not chemically secure. The most supportable conclusion is an oxygenated long-chain aliphatic carbonyl material, most plausibly ester-like, with possible additional hydroxyl-containing content indicated by the broad 3393-3433 cm-1 region.
  2. Top-15 library consensus points to oxygen-containing compounds.
  3. Most leading library candidates are long-chain esters, diesters, hydroxy esters, or related oxygenated aliphatic materials.
  4. The sample shows a strong carbonyl band at 1735 cm-1 together with multiple C-O region bands at 1074, 1165, and 1240 cm-1.
  5. Strong aliphatic CH stretching and bending bands at 2922, 2852, 1460, and 1377 cm-1 support a long-chain hydrocarbon framework.
  6. The band at 722 cm-1 is consistent with extended methylene chain character often seen in long aliphatic materials.
  7. A strong band at 1735 cm-1 is characteristic of a carbonyl group and is consistent with ester-type functionality in an aliphatic matrix.
  8. Bands at 2852 and 2922 cm-1 together with 1460 and 1377 cm-1 support abundant saturated hydrocarbon chains.
  9. The 1074, 1165, and 1240 cm-1 bands are consistent with C-O containing functionality and fit an oxygenated carbonyl material.
  10. The 3007 cm-1 band and weak unsaturation-region features at 874 and 909 cm-1 allow possible alkene character, which is compatible with some leading fatty ester candidates but is not sufficient for a specific identity.
  11. The broad cluster at 3393-3433 cm-1 suggests hydroxyl-bearing material, moisture, or another hydrogen-bonded contribution, which limits a clean assignment to a simple neat ester.
Limitations

Evidence that limits the conclusion

  • The reference library comparison is low-confidence, and all top candidates are reported with zero similarity, so the top hit cannot be treated as a reliable identification.
  • No related-literature match was recovered to independently support a specific ester, acid, polymer, or additive assignment.
  • The broad 3393-3433 cm-1 region is not well explained by a simple neat long-chain ester alone and may indicate hydroxyl-containing material or water.
  • The present evidence supports oxygenated aliphatic carbonyl chemistry but does not securely distinguish among fatty ester, diester, hydroxy ester, ester-containing polymer/additive, or a mixture.
  • Possible alkene character is suggested by 3007 cm-1 and bands near 874 and 909 cm-1, but the evidence is insufficient to confirm a specific unsaturated chain structure.
  • The feature at 1566 cm-1 is not fully explained by the leading ester-like candidates and may reflect an additional component or spectral interference.
  • Because no external reference evidence supports the exact library hit, the sample should not be concluded specifically as propyl (Z)-octadec-9-enoate from this FTIR search alone.
Recommendation

Suggested next verification

  • Re-measure the FTIR spectrum after careful drying or purging to test whether the 3393-3433 cm-1 band is due to adsorbed moisture versus a true hydroxyl-containing component.
  • Inspect the carbonyl region at higher spectral quality to determine whether there is a single ester C=O band or multiple carbonyl environments indicating a mixture.
  • Compare against authenticated spectra of long-chain fatty esters, diesters, and hydroxy esters rather than relying on the current weak library ranking.
  • Use complementary GC-MS or LC-MS if the sample is extractable, or NMR if sufficient material is available, to distinguish a discrete fatty ester from an ester-containing mixture or additive.
Peak analysis

Detected peaks and interpretation

★ = Literature-supported peak assignment.

Index Characteristic Wavenumber Absorbance Evidence One-line interpretation Citation Confidence
1 · 1735 1.00 - - - -
2 · 2922 0.91 - - - -
3 · 1165 0.78 - - - -
4 · 2852 0.67 - - - -
5 · 722 0.52 - - - -
6 · 1074 0.52 - - - -
7 · 1240 0.44 - - - -
8 · 1460 0.44 - - - -
9 · 1377 0.33 - - - -
10 · 909 0.26 - - - -
11 · 874 0.24 - - - -
12 · 3007 0.20 - - - -
13 · 3393 0.12 - - - -
14 · 3403 0.12 - - - -
15 · 3415 0.12 - - - -
16 · 3423 0.12 - - - -
17 · 3433 0.12 - - - -
18 · 1566 0.11 - - - -
19 · 2037 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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