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oxygenated aliphatic ester or ether-containing acetate-type material

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结果编号: 20250529150026168159402 所有者: publicuser 评论: 0
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FTIR ANALYSIS REPORT

FTIR Spectrum Analysis Report

No.: 20250529150026168159402 Date: 2025-05-29 20:01:53 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 aliphatic ester or ether-containing acetate-type material

General assessment
-
#10829 Initial rank 1 Current rank 1 Library lead match 0.0%
Conclusion
  1. 1736 cm-1 supports an ester C=O group.
  2. 1243, 1203, 1114, and 1018 cm-1 support C–O single-bond stretching from ester/ether functionality.
  3. 2931, 2873, 1453, and 1372 cm-1 support a largely aliphatic framework with methyl-containing groups.
Main limitation

The library match quality is very weak, with all listed similarities at 0.0, so the named top hit is not securely established by the search result alone.

Evidence & interpretation
Evidence

Key evidence

库主匹配
1-methoxypropan-2-yl acetate #10829 | match 0.0%
材料方向
oxygenated aliphatic ester or ether-containing acetate-type material The FTIR pattern is most consistent with an oxygenated aliphatic material containing a strong ester carbonyl and multiple C–O bands, which broadly fits acetate-type ether/ester solvents or related oxygenated organics. The library’s nearest named match is 1-methoxypropan-2-yl acetate, but the retrieval confidence is effectively absent and there is no direct literature or reference confirmation, so the chemically safest conclusion is a broader oxygenated ester/ether direction rather than a firm compound-level identification.
Support

Evidence supporting the conclusion

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

  1. The FTIR pattern is most consistent with an oxygenated aliphatic material containing a strong ester carbonyl and multiple C–O bands, which broadly fits acetate-type ether/ester solvents or related oxygenated organics. The library’s nearest named match is 1-methoxypropan-2-yl acetate, but the retrieval confidence is effectively absent and there is no direct literature or reference confirmation, so the chemically safest conclusion is a broader oxygenated ester/ether direction rather than a firm compound-level identification.
  2. 1736 cm-1 supports an ester C=O group.
  3. 1243, 1203, 1114, and 1018 cm-1 support C–O single-bond stretching from ester/ether functionality.
  4. 2931, 2873, 1453, and 1372 cm-1 support a largely aliphatic framework with methyl-containing groups.
  5. Leading library candidates consistently point toward acetate esters with ether-like alkoxy substitution rather than aromatic or highly unsaturated materials.
  6. The sample shows a strong band at 1736 cm-1, consistent with an ester carbonyl.
  7. Bands at 1243, 1203, 1114, and 1018 cm-1 support C–O stretching expected for ester and/or ether functionality.
  8. Bands at 2931 and 2873 cm-1 together with 1453 and 1372 cm-1 support aliphatic methyl/methylene content.
  9. The Top-15 library pattern is dominated by acetate and alkoxy-containing candidates such as 1-methoxypropan-2-yl acetate, 1-(3-methoxypropoxy)propyl acetate, and ethoxyethyl acetates, which is consistent with an oxygenated aliphatic ester/ether direction.
  10. The isolated band at 2280 cm-1 is not explained by the leading acetate candidates and limits confidence in any specific compound identification.
Limitations

Evidence that limits the conclusion

  • The library match quality is very weak, with all listed similarities at 0.0, so the named top hit is not securely established by the search result alone.
  • No direct reference spectrum interpretation or literature evidence independently supports 1-methoxypropan-2-yl acetate specifically.
  • The 2280 cm-1 band is not accounted for by the proposed top library candidates and may reflect an impurity, atmospheric contribution, or an additional functional group not captured by the leading matches.
  • The current evidence does not provide characteristic support for narrowing confidently among several similar ether-containing acetate candidates.
  • The present data support ester plus C–O functionality, but cannot securely distinguish a single acetate solvent or additive from closely related alkoxy acetates.
  • Because the retrieval and literature support are both weak, the final direction is intentionally broader than the library’s top name.
  • It remains uncertain whether the sample is a pure small-molecule acetate, a mixture, or an oxygenated component within a more complex formulation.
Recommendation

Suggested next verification

  • Recollect the FTIR spectrum with background control and confirm whether the 2280 cm-1 band persists; if it disappears, it may be atmospheric or instrumental rather than sample-derived.
  • Check for additional ester-characteristic fingerprint detail in a higher-quality spectrum, especially relative intensities in the 1250–1000 cm-1 region, to compare against 1-methoxypropan-2-yl acetate and other alkoxy acetate references.
  • Use GC-MS if the sample is volatile; that would directly test whether 1-methoxypropan-2-yl acetate or another glycol-ether acetate is present.
  • If liquid, compare boiling range or retention behavior against common acetate solvents such as 1-methoxypropan-2-yl acetate, 2-ethoxyethyl acetate, and related alkoxy acetates.
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): [(650, 4000)]

Raw spectrum without baseline correction or other processing:

Sample spectrum image
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