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aromatic / c c single bond

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結果番号: 20260117204946138713202 所有者: publicuser コメント: 0
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FTIR ANALYSIS REPORT

FTIR Spectrum Analysis Report

No.: 20260117204946138713202 Date: Reported by: FTIR.fun Contact: [email protected]

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Top15

Similarity-ranked Top-15 library comparison

Library spectrum will appear here.
Library spectrum Interactive sample curve Move the pointer to show the vertical guide line.
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

aromatic / c c single bond

全体的な信頼度
Conclusion
  1. The top‑15 library candidates share ester, C-C single bond, and aromatic features, reinforcing the aromatic ester direction.
  2. Direct literature associations for major peaks (C=O, C–O, ester, carboxyl) converge on a functionalized aliphatic/aromatic oxygen‑containing system.
  3. The prominent carbonyl stretch at 1708 cm⁻¹ is assigned to C=O, supported by literature reports of a carbonyl band at this position [4].
Evidence & interpretation
Evidence

Key evidence

ライブラリリードマッチ
ethyl 2-diethoxyphosphorylacetate #24276
Support

Evidence supporting the conclusion

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

  1. The infrared spectrum is most consistent with an organic material containing ester and aromatic functionalities, accompanied by aliphatic moieties. The reference library comparison points toward a broad 'aromatic / C-C single bond' direction, which agrees with the observed spectral features including strong carbonyl, ester C–O, aromatic out‑of‑plane vibrations, and characteristic aliphatic C–H bands.
Limitations

Evidence that limits the conclusion

  • The direct evidence assignment of the 1102 cm⁻¹ peak to C–S bonding [13] is inconsistent with the dominant ester/aromatic chemistry observed; this assignment likely reflects a very different material context.
  • The literature attribution of 1407 cm⁻¹ to carbonate [3] is incompatible with the organic functional group pattern and may be an artifact from inorganic references.
  • The exact molecular identity could not be resolved; the sample may be a mixture or a derivative where carboxyl and ester groups coexist.
  • The presence of carboxyl functionality (1163 cm⁻¹) suggests partial oxidation or acid moieties not fully captured by the pure ester library candidates.
Recommendation

Suggested next verification

  • Compare the spectrum with reference data of known aromatic esters (e.g., phenyl acetates, benzoate esters) to narrow the structural assignment.
  • Perform complementary analyses (GC‑MS, NMR, or saponification followed by derivatization) to confirm the ester/acid identity and to detect any non‑ester components.
  • If possible, collect additional spectra on a derivatized sample to differentiate between ester and acid functionalities.
Peak analysis

Detected peaks and interpretation

★ = Literature-supported peak assignment.

Index Characteristic Wavenumber Absorbance Evidence One-line interpretation Citation Confidence
1 ★ 1708 1.00 文献サポート割り当て The band at 1708 cm-1 is assigned to carbonyl (C=O) vibration. [9] LLM信頼度
2 ★ 1013 0.92 文献サポート割り当て The band at 1013 cm-1 is assigned to C-O single-bond vibration. [4] LLM信頼度
3 ★ 725 0.89 文献サポート割り当て The band at 725 cm-1 is assigned to aromatic C-H wagging. [2] 全体的な信頼度
4 ★ 1266 0.76 アナロジー文献割り当て The band at 1266 cm-1 is assigned to Multivariate model loading pattern for an organic component (e.g., ester-based binder). [5] 全体的な信頼度
5 ★ 1102 0.64 文献サポート割り当て The band at 1102 cm-1 is assigned to ester. [3] 全体的な信頼度
6 ★ 1117 0.53 アナロジー文献割り当て The band at 1117 cm-1 is assigned to Multivariate model loading pattern for an organic component (e.g., ester-based binder). [5] LLM信頼度
7 ★ 1163 0.48 文献サポート割り当て The band at 1163 cm-1 is assigned to carboxyl. [1] 全体的な信頼度
8 · 668 0.36 - - - -
9 ★ 872 0.28 文献サポート割り当て The band at 872 cm-1 is assigned to aromatic ring vibration. [2] 全体的な信頼度
10 ★ 1407 0.18 文献サポート割り当て The band at 1407 cm-1 is assigned to carboxyl. [7] LLM信頼度
11 ★ 1388 0.17 文献サポート割り当て The band at 1388 cm-1 is assigned to alkyl C-H vibration. [6] LLM信頼度
12 ★ 1455 0.16 文献サポート割り当て The band at 1455 cm-1 is assigned to alkyl C-H vibration. [8] LLM信頼度
13 ★ 2952 0.11 文献サポート割り当て The band at 2952 cm-1 is assigned to alkyl C-H vibration. [10] LLM信頼度
Literature

References

No. Title DOI Page
[1] Zamri 等 - 2016 - The effectiveness of oil palm trunk waste derived 10.1063/1.4965073 -
[2] Rusu 等 - 2017 - Characterization polyethylene terephthalate nanoco 10.1051/matecconf/201713708005 -
[3] Aziz 等 - 2018 - The effect of Pineapple Leaf Fiber (PALF) incorpor 10.1088/1755-1315/105/1/012082 -
[4] Combrzynski 等 - 2022 - Selected Physical and Spectroscopic Properties of 10.3390/ma15145061 11
[5] Sciutto 等 - 2017 - A Multivariate Methodological Workflow for the Ana 10.1155/2017/4938145 5
[6] Rauta 等 - 2016 - Enhanced efficacy of clindamycin hydrochloride enc 10.1049/iet-nbt.2015.0021 5
[7] Wojcik-Pastuszka 等 - 2022 - The Interactions and Release Kinetics of Sodium Hy 10.3390/pharmaceutics14010058 10
[8] Yordanova 等 - 2018 - Zn2+-triggered self-assembly of Gonadorelin [6-D-P 10.1038/s41598-018-29529-w 4
[9] Jemo 和 Parac-Osterman - 2021 - Revealing the Origin The Secrets of Textile Fragm 10.3390/ma14164650 12
[10] Sikiti 等 - 2014 - Synthesis and characterization of molecularly impr 10.1186/2052-336X-12-82 1
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): N/A

Raw spectrum without baseline correction or other processing:

Sample spectrum image
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