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ethyl 2-diethoxyphosphorylacetate

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结果编号: 20260117205210154284639 所有者: ftir_83289 评论: 0
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FTIR ANALYSIS REPORT

FTIR Spectrum Analysis Report

No.: 20260117205210154284639 Date: 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

ethyl 2-diethoxyphosphorylacetate

总体置信度
Conclusion
  1. Library Top‑1 match to ethyl 2‑diethoxyphosphorylacetate is separated from the next candidate by a wide similarity gap (0.025) and is supported by Top‑15 chemical consistency.
  2. Direct literature [1,2,3,6,7,8,13] assigns the majority of prominent bands to ester/phosphonate/carboxyl functionalities.
  3. Related literature (S1) explicitly correlates the 872–1013–1266–1455 cluster with phosphonate ester structural motifs.
Evidence & interpretation
Evidence

Key evidence

库主匹配
ethyl 2-diethoxyphosphorylacetate #24276
Limitations

Evidence that limits the conclusion

  • The 1102 cm⁻¹ band has an alternative literature assignment to C–S bonding [13], which is absent in the proposed phosphonate ester; the stronger C–O ether/ester assignment is preferred.
  • A few weaker features (725 cm⁻¹ cis‑double bonds, 1407 cm⁻¹ carbonate) are not intrinsic to a pure phosphonate ester and may arise from trace unsaturation or absorbed CO₂.
  • The presence of minor carboxyl and carbonate signals raises the possibility of a mixture or partial hydrolysis/degradation.
  • Phosphonate‑specific P=O stretching is not fully resolved; deconvolution of the broad 1266 cm⁻¹ region would improve confidence.
  • The library match, although strong, does not guarantee the exact isomer distribution or purity of the sample.
Recommendation

Suggested next verification

  • Compare the sample spectrum with an authentic ethyl 2‑diethoxyphosphorylacetate standard to confirm the full band profile.
  • Acquire ³¹P NMR or Raman data to unambiguously identify the phosphonate environment and rule out overlapping ester mixtures.
  • Perform thermal analysis (TGA/DSC) to assess sample purity and detect any inorganic contaminants that could account for the 668 and 1407 cm⁻¹ peaks.
Peak analysis

Detected peaks and interpretation

★ = Literature-supported peak assignment.

Index Characteristic Wavenumber Absorbance Evidence One-line interpretation Citation Confidence
1 · 1708 1.00 - - - -
2 ★ 1013 0.92 文献支持的分配 The band at 1013 cm-1 is assigned to Phosphonate ester characteristic peaks (ethyl 2-diethoxyphosphorylacetate). [5] LLM置信度
3 ★ 725 0.89 文献支持的分配 The band at 725 cm-1 is assigned to cis double bonds. [2] 总体置信度
4 ★ 1266 0.76 文献支持的分配 The band at 1266 cm-1 is assigned to Phosphonate ester characteristic peaks (ethyl 2-diethoxyphosphorylacetate). [5] LLM置信度
5 ★ 1102 0.64 文献支持的分配 The band at 1102 cm-1 is assigned to C-O single-bond vibration. [3] -
6 ★ 1117 0.53 文献支持的分配 The band at 1117 cm-1 is assigned to ester. [8] -
7 ★ 1163 0.48 文献支持的分配 The band at 1163 cm-1 is assigned to carboxyl. [1] 总体置信度
8 · 668 0.36 - - - -
9 ★ 872 0.28 文献支持的分配 The band at 872 cm-1 is assigned to Phosphonate ester characteristic peaks (ethyl 2-diethoxyphosphorylacetate). [5] LLM置信度
10 ★ 1407 0.18 文献支持的分配 The band at 1407 cm-1 is assigned to carbonate phases. [6] LLM置信度
11 · 1388 0.17 - - - -
12 ★ 1455 0.16 文献支持的分配 The band at 1455 cm-1 is assigned to Phosphonate ester characteristic peaks (ethyl 2-diethoxyphosphorylacetate). [5] LLM置信度
13 · 2952 0.11 - - - -
Literature

References

No. Title DOI Page
[1] Zamri 等 - 2016 - The effectiveness of oil palm trunk waste derived 10.1063/1.4965073 -
[2] Nikje 和 Nataj - 2014 - Cloisite 15A degrees Nanoclay as an Effective PTC 10.1590/0104-1428.1622 -
[3] Khan 等 - 2004 - Effects of post-annealing on the infrared active p 10.1016/j.physc.2004.04.029 -
[4] Thakker 等 - 2022 - Inkjet printing of plasma surface-modified wool an 10.1007/s11356-022-20659-3 -
[5] Ramaingam 和 Periandy - 2011 - Vibrational spectroscopy [FTIR and FTRaman] invest 10.1016/j.saa.2010.12.068 8
[6] Ion 等 - 2023 - Archaeometric Investigations of the Chalcolithic P 10.3390/coatings13030488 16
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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