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long-chain aliphatic ester material

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결과 번호: 20250318171052819323651 소유자: publicuser 댓글: 0
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FTIR ANALYSIS REPORT

FTIR Spectrum Analysis Report

No.: 20250318171052819323651 Date: 2025-03-18 11:41:50 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

long-chain aliphatic ester material

General assessment
-
#43142 Initial rank 1 Current rank 1 Library lead match 0.0%
Conclusion
  1. 1742 cm-1 is consistent with an ester C=O stretching band.
  2. 1235 and 1159 cm-1 are consistent with ester C-O stretching vibrations.
  3. 2922 and 2852 cm-1 indicate aliphatic C-H stretching from long hydrocarbon chains.
Main limitation

The reference library comparison is not strong enough for a specific identification because the reported similarities are effectively zero across the leading candidates.

Evidence & interpretation
Evidence

Key evidence

라이브러리 최우선 일치
Diethyl tetradecanedioate #43142 | match 0.0%
재료 방향
long-chain aliphatic ester material The FTIR pattern is most consistent with a long-chain aliphatic ester rather than a secure assignment to the library top hit itself. The strongest observed bands are the ester carbonyl at 1742 cm-1, strong C-O stretching bands at 1235 and 1159 cm-1, aliphatic C-H stretching at 2922 and 2852 cm-1, CH2/CH3 deformation at 1461 and 1374 cm-1, and a 721 cm-1 band characteristic of extended methylene sequences. This combination supports a fatty ester or related long-chain ester composition. However, the library match quality is extremely weak, all leading scores are effectively zero, and no direct or related literature evidence independently confirms Diethyl tetradecanedioate as the specific material.
Support

Evidence supporting the conclusion

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

  1. 1742 cm-1 is consistent with an ester C=O stretching band.
  2. 1235 and 1159 cm-1 are consistent with ester C-O stretching vibrations.
  3. 2922 and 2852 cm-1 indicate aliphatic C-H stretching from long hydrocarbon chains.
  4. 721 cm-1 is characteristic of rocking in extended -(CH2)n- sequences, supporting a long-chain aliphatic component.
  5. Many of the top library candidates are long-chain esters or diesters, which is chemically consistent with the observed ester-plus-hydrocarbon pattern.
  6. The measured spectrum shows a characteristic ester carbonyl band at 1742 cm-1 together with C-O stretching features at 1235 and 1159 cm-1.
  7. Bands at 2922, 2852, 1461, 1374, and 721 cm-1 support a predominantly aliphatic chain-rich material with substantial methylene content.
  8. A weak band near 3006 cm-1 may indicate minor unsaturation, but it is not sufficient by itself to define a specific unsaturated ester structure.
  9. The Top-15 library pattern is dominated by ester-containing, long-chain aliphatic molecules such as diesters, fatty esters, and related oxygenated hydrocarbon species.
  10. Although the top library label is Diethyl tetradecanedioate, the retrieval confidence is low and the zero-valued similarities do not support a firm entity-level identification.
Limitations

Evidence that limits the conclusion

  • The reference library comparison is not strong enough for a specific identification because the reported similarities are effectively zero across the leading candidates.
  • The library consensus note mentioning methyl / chlorine is not supported by the observed peak set, which lacks clear characteristic evidence for chlorinated functionality.
  • The observed spectrum does not provide distinctive features that would uniquely separate a specific diester from other long-chain aliphatic esters.
  • The sample could be a long-chain diester, fatty acid ester, or ester-rich mixture with similar hydrocarbon chain length.
  • The 3006 cm-1 band suggests possible minor unsaturation, but its significance remains uncertain without corroborating bands.
  • It remains unclear whether the sample is a single defined ester compound or a mixture of related ester species.
Recommendation

Suggested next verification

  • Verify the ester assignment by checking for strong repeatable C-O bands across the 1300-1000 cm-1 region in a higher-quality FTIR acquisition.
  • Use GC-MS or LC-MS to determine whether the sample is a discrete ester such as Diethyl tetradecanedioate or a mixture of long-chain esters.
  • If available, compare against authenticated spectra of long-chain diesters and fatty esters rather than relying on the current low-match library result.
  • Acquire complementary data such as 1H NMR or exact-mass analysis to distinguish saturated diesters from unsaturated or mixed fatty ester materials.
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
토론

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