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oxygenated aliphatic organic compound, most consistent with an ester containing ether-like C-O bonds

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结果编号: 20250602134317378186542 所有者: publicuser 评论: 0
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FTIR ANALYSIS REPORT

FTIR Spectrum Analysis Report

No.: 20250602134317378186542 Date: 2025-06-02 18:44:48 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
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Based on the library matches and evidence above.

Conclusion

oxygenated aliphatic organic compound, most consistent with an ester containing ether-like C-O bonds

General assessment
-
#10829 Initial rank 1 Current rank 1 Library lead match 0.0%
Conclusion
  1. 1736 cm-1 supports an ester-like carbonyl group.
  2. 1243, 1203, 1114, and 1018 cm-1 support C-O stretching expected for ester/ether-containing molecules.
  3. 2931 and 2873 cm-1 support aliphatic C-H stretching.
Main limitation

All reported library similarities are 0.000, so the retrieval does not provide a reliable discriminating match.

Evidence & interpretation
Evidence

Key evidence

库主匹配
1-methoxypropan-2-yl acetate #10829 | match 0.0%
材料方向
oxygenated aliphatic organic compound, most consistent with an ester containing ether-like C-O bonds The FTIR pattern is most consistent with a small oxygenated aliphatic material containing a strong ester carbonyl and multiple C-O stretching bands. The nearest library name is 1-methoxypropan-2-yl acetate, but the library match quality is effectively non-discriminating and there is no direct or related literature support to confirm that exact compound. A broader assignment to an oxygenated ester-like organic material is therefore the most chemically supportable conclusion for this sample.
Support

Evidence supporting the conclusion

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

  1. 1736 cm-1 supports an ester-like carbonyl group.
  2. 1243, 1203, 1114, and 1018 cm-1 support C-O stretching expected for ester/ether-containing molecules.
  3. 2931 and 2873 cm-1 support aliphatic C-H stretching.
  4. 1453 and 1372 cm-1 support alkyl bending vibrations, including methyl contribution.
  5. The top library name, 1-methoxypropan-2-yl acetate, is chemically compatible with the observed ester plus C-O rich aliphatic pattern.
  6. The sample shows a strong band at 1736 cm-1, which is characteristic of an ester-type carbonyl.
  7. Bands at 1243, 1203, 1114, and 1018 cm-1 support substantial C-O single-bond stretching, consistent with ester and/or ether functionality.
  8. Bands at 2931 and 2873 cm-1 with deformation bands at 1453 and 1372 cm-1 support an aliphatic hydrocarbon framework with methyl and methylene groups.
  9. The overall peak set fits a low-molecular-weight oxygenated organic compound better than an aromatic, highly hydrogen-bonded, or strongly functionalized polymeric material.
  10. Across the Top-15 library list, the recurring chemically plausible motif is oxygen-rich organic functionality, but the candidate set is internally inconsistent and not specific enough to justify a narrow compound call.
Limitations

Evidence that limits the conclusion

  • All reported library similarities are 0.000, so the retrieval does not provide a reliable discriminating match.
  • The Top-15 library candidates include chemically unrelated structures, which limits confidence in any single narrow identity.
  • A band near 2280 cm-1 is not explained by the leading ester candidate and may reflect an impurity, background contribution, or an additional component.
  • The present evidence supports an oxygenated ester-like material direction, but not a firm assignment to a single named compound.
  • It remains uncertain whether the sample is a pure solvent-like ester, a mixture, or a formulated material containing an ester-rich component.
  • The significance of the 2280 cm-1 feature needs confirmation before a narrower structural conclusion is made.
Recommendation

Suggested next verification

  • Re-run the FTIR with careful background subtraction and confirm whether the 2280 cm-1 band persists in the sample spectrum.
  • Check for ester confirmation by comparing the carbonyl region near 1736 cm-1 and the C-O region from about 1250 to 1000 cm-1 against an authentic spectrum of 1-methoxypropan-2-yl acetate.
  • If the material is volatile, verify by GC-MS to determine whether a single low-molecular-weight ester dominates.
  • If mixture is suspected, combine FTIR with GC-MS or headspace GC-MS to separate the main oxygenated component from minor contributors.
Peak analysis

Detected peaks and interpretation

★ = Literature-supported peak assignment.

Index Characteristic Wavenumber Absorbance Evidence One-line interpretation Citation Confidence
1 · 1243 1.00 - - - -
2 · 1114 0.98 - - - -
3 · 1736 0.95 - - - -
4 · 2873 0.52 - - - -
5 · 1372 0.48 - - - -
6 · 2931 0.47 - - - -
7 · 1018 0.36 - - - -
8 · 1203 0.32 - - - -
9 · 1453 0.30 - - - -
10 · 965 0.28 - - - -
11 · 2280 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): [(1100, 1400)]

Raw spectrum without baseline correction or other processing:

Sample spectrum image
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