RESULT PAGE

aromatic / c c single bond

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Result No.: 20260117204946138713202 Owner: publicuser Comments: 0
FTIR Analysis Report Moderate confidence

aromatic / c c single bond

Sample & Measurement Parameters

Report No. 20260117204946138713202
Date
Spectral Range (cm⁻¹) N/A
Baseline AsLS baseline correction
Library match 78%

Identification Result

78%

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 FTIR In-Depth Interpretation was not selected for this task, so this section shows the library-search result only and no deep AI interpretation was run.

Detailed interpretation

  • Top library match: ethyl 2-diethoxyphosphorylacetate #24276
  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.
  • 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.

Recommended next steps: 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.

Library Comparison

Library spectrum will appear here.

Library Search Results — Top 15 Candidates

Rank Match % Compound SMILES Spectrum No. Action
Loading library candidates...

Peak Analysis

★ = Literature-supported assignment
# Wavenumber (cm⁻¹) Absorbance Assignment Citation Assignment status
1 · 1708 1.00 - - -
2 · 1013 0.92 - - -
3 · 725 0.89 - - -
4 · 1266 0.76 - - -
5 · 1102 0.64 - - -
6 · 1117 0.53 - - -
7 · 1163 0.48 - - -
8 · 668 0.36 - - -
9 · 872 0.28 - - -
10 · 1407 0.18 - - -
11 · 1388 0.17 - - -
12 · 1455 0.16 - - -
13 · 2952 0.11 - - -

Appendix — Raw Spectrum

Raw sample spectrum
Generated by FTIR.fun — Report #20260117204946138713202
Discussion

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