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aliphatic ester, likely a long-chain fatty ester or diester

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结果编号: 20250312162613534563386 所有者: publicuser 评论: 0
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FTIR ANALYSIS REPORT

FTIR Spectrum Analysis Report

No.: 20250312162613534563386 Date: 2025-03-12 10:57:38 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

aliphatic ester, likely a long-chain fatty ester or diester

General assessment
-
#43142 Initial rank 1 Current rank 1 Library lead match 0.0%
Conclusion
  1. The sample contains the characteristic ester combination of a carbonyl band near 1742 cm⁻1 and C–O bands near 1235 and 1159 cm⁻1.
  2. The alkyl-chain bands at 2922, 2852, and 721 cm⁻1 support a long-chain aliphatic component.
  3. Several leading library candidates are long-chain ester materials, including fatty esters and diesters, which is consistent with the observed band pattern.
Main limitation

The top library hit, Diethyl tetradecanedioate, has a similarity of 0.000, so the retrieval does not provide direct identification support.

Evidence & interpretation
Evidence

Key evidence

库主匹配
Diethyl tetradecanedioate #43142 | match 0.0%
材料方向
aliphatic ester, likely a long-chain fatty ester or diester The spectrum is most consistent with an aliphatic ester-containing material rather than a firm assignment to the library top hit. The strongest sample evidence is the intense ester carbonyl band near 1742 cm⁻1, accompanied by C–O stretching bands at 1235 and 1159 cm⁻1 and a long alkyl-chain pattern at 2922, 2852, 1461, 1374, and 721 cm⁻1. Across the leading library candidates, the chemically consistent pattern is dominated by long-chain ester compounds such as fatty esters, diesters, and related oxygenated lipid-like materials. However, the library match quality is effectively null, and there is no direct or related literature evidence that specifically supports Diethyl tetradecanedioate as the present sample. A broader ester direction is therefore the most chemically supportable conclusion.
Support

Evidence supporting the conclusion

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

  1. The sample contains the characteristic ester combination of a carbonyl band near 1742 cm⁻1 and C–O bands near 1235 and 1159 cm⁻1.
  2. The alkyl-chain bands at 2922, 2852, and 721 cm⁻1 support a long-chain aliphatic component.
  3. Several leading library candidates are long-chain ester materials, including fatty esters and diesters, which is consistent with the observed band pattern.
  4. A strong band at 1742 cm⁻1 is characteristic of an ester carbonyl.
  5. Bands at 1235 and 1159 cm⁻1 support ester C–O stretching.
  6. The peaks at 2922 and 2852 cm⁻1, together with 1461, 1374, and 721 cm⁻1, indicate a substantial aliphatic hydrocarbon chain.
  7. The Top-15 library pattern is largely populated by long-chain esters, diesters, glyceride-like esters, and related fatty-chain oxygenated compounds.
  8. The weak band near 3006 cm⁻1 may indicate minor unsaturation, but it is not sufficient to define a specific ester structure.
Limitations

Evidence that limits the conclusion

  • The top library hit, Diethyl tetradecanedioate, has a similarity of 0.000, so the retrieval does not provide direct identification support.
  • The library consensus note of "methyl / chlorine" is not convincingly supported by the observed peak list, which does not show clear identifying evidence for chlorinated functionality.
  • The current evidence supports an ester class assignment, but it does not securely distinguish between a simple fatty ester, a diester, a glyceride-related ester, or a similar long-chain oxygenated aliphatic material.
  • The weak 3006 cm⁻1 feature leaves open whether the sample is fully saturated or contains some unsaturation.
  • Without stronger match quality or additional corroborating data, the specific library name cannot be treated as confirmed.
Recommendation

Suggested next verification

  • Re-run the FTIR with full-spectrum review and band intensities to confirm the ester C–O region and check for any overlooked bands that would distinguish monoester, diester, or hydroxyl-containing ester materials.
  • Compare the sample against authenticated spectra of long-chain fatty esters and aliphatic diesters, including Diethyl tetradecanedioate, under the same measurement conditions.
  • Use GC-MS or LC-MS, if the sample is extractable, to determine chain length distribution and whether the material is a single ester, a diester, or a mixture of fatty esters.
  • If unsaturation is important to the application, verify the weak 3006 cm⁻1 feature with repeat FTIR or complementary NMR analysis.
Peak analysis

Detected peaks and interpretation

★ = Literature-supported peak assignment.

Index Characteristic Wavenumber Absorbance Evidence One-line interpretation Citation Confidence
1 · 1742 1.00 - - - -
2 · 2922 0.96 - - - -
3 · 1159 0.75 - - - -
4 · 2852 0.65 - - - -
5 · 721 0.38 - - - -
6 · 1461 0.36 - - - -
7 · 1235 0.36 - - - -
8 · 1374 0.21 - - - -
9 · 3006 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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