RESULT PAGE

aromatic / c c single bond

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Result No.: 20260217203132499284354 Owner: edgar Comments: 0
FTIR Analysis Report Moderate confidence

aromatic / c c single bond

Sample & Measurement Parameters

Report No. 20260217203132499284354
Date
Spectral Range (cm⁻¹) N/A
Baseline AsLS baseline correction
Library match 68%

Identification Result

68%

The FTIR spectrum of the sample points to a material dominated by aromatic and aliphatic hydrocarbon structures with significant oxygen-containing functional groups. The band at 2908 cm⁻¹ is consistent with aliphatic C–H stretching, while the absorption at 1751 cm⁻¹ indicates the presence of carbonyl (C=O) groups. Intense bands in the 1014–1096 cm⁻¹ region are attributable to C–O stretching vibrations, suggesting ether or alcohol linkages. Aromatic character is supported by C–H out‑of‑plane bending modes near 697 and 863 cm⁻¹. Additional weaker features suggest possible nitrogen (C–N, amide) and halogen (C–Cl) contributions, but these are less definitive. The broad band around 3498 cm⁻¹ can be assigned to O–H/N–H stretching. The spectral pattern is most consistent with a multicomponent organic system or a heavily functionalized resin containing an aromatic backbone, aliphatic chains, and polar oxygen/nitrogen groups 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: 3,3-dimethylbutan-2-yloxy-methylphosphinic acid #9264
  • The library hit 3,3‑dimethylbutan‑2‑yloxy‑methylphosphinic acid (similarity 0.635) contains a phosphorus centre and specific alkyl chains that are not explicitly confirmed by the observed peaks; the P–O or P=O stretching modes expected near 1250–1300 cm⁻¹ are absent or ambiguous in the spectrum, making the match unreliable as a single‑component identification.
  • Assignments suggesting metal–oxygen (956 cm⁻¹ for metal oxo [12]), siloxane (804 cm⁻¹ [13]), or purely inorganic groups conflict with the dominant organic character of the spectrum and are not selected for the final interpretation.
  • The exact molecular identity cannot be determined from the FTIR data alone; the spectrum reflects a mixture or a highly functionalized material rather than a pure compound.
  • The contributions of nitrogen‑ and halogen‑containing groups are based on weak or overlapping bands and would require complementary techniques (e.g., XPS, elemental analysis) for confirmation.
  • The low library similarity (65%) and the absence of definitive phosphorus‑related vibrations preclude a confident assignment to the top library candidate.

Recommended next steps: Perform GC‑MS or LC‑MS analysis to identify volatile or extractable components and clarify the organic composition. Use Raman spectroscopy or X‑ray photoelectron spectroscopy (XPS) to probe phosphorus and halogen content directly. If the material is a solid, consider pyrolysis‑GC/MS or thermal desorption studies to characterize the polymeric or resinous fraction. Acquire additional FTIR spectra after solvent extraction or mild chemical degradation to isolate specific functional group contributions.

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 · 995 1.00 - - -
2 · 1081 0.81 - - -
3 · 1028 0.68 - - -
4 · 1096 0.64 - - -
5 · 1014 0.61 - - -
6 · 1751 0.58 - - -
7 · 1182 0.50 - - -
8 · 1127 0.47 - - -
9 · 1060 0.45 - - -
10 · 1452 0.34 - - -
11 · 956 0.34 - - -
12 · 1211 0.32 - - -
13 · 1355 0.25 - - -
14 · 863 0.23 - - -
15 · 1148 0.23 - - -
16 · 697 0.22 - - -
17 · 910 0.20 - - -
18 · 672 0.18 - - -
19 · 1332 0.18 - - -
20 · 1239 0.17 - - -
21 · 1383 0.17 - - -
22 · 804 0.17 - - -
23 · 1310 0.15 - - -
24 · 754 0.15 - - -
25 · 3498 0.11 - - -
26 · 2908 0.11 - - -
27 · 3269 0.10 - - -

Appendix — Raw Spectrum

Raw sample spectrum
Generated by FTIR.fun — Report #20260217203132499284354
Discussion

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