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aromatic / c c single bond

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Nº do resultado: 20260217203132499284354 Proprietário: edgar Comentários: 0
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FTIR ANALYSIS REPORT

FTIR Spectrum Analysis Report

No.: 20260217203132499284354 Date: Reported by: FTIR.fun Contact: [email protected]

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Top15

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Top 15 candidates

Reference library candidates

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Based on the library matches and evidence above.

Conclusion

aromatic / c c single bond

General assessment
Confiança geral
#9264 Initial rank 1 Current rank 1 Library lead match 63.5%
Conclusion
  1. The presence of aliphatic C–H stretching (2908 cm⁻¹) and C–H bending (1452 cm⁻¹) is strongly supported by multiple literature sources [1][2].
  2. The carbonyl band at 1751 cm⁻¹ is corroborated by numerous references across polymers, esters, and bio‑based materials [3][4].
  3. Extensive C–O assignments in the 1000–1150 cm⁻¹ range are supported by citations that attribute these bands to ether, hydroxyl, and ester C–O vibrations in complex organic matrices [5][6].
Main limitation

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.

Evidence & interpretation
Evidence

Key evidence

Correspondência principal da biblioteca
3,3-dimethylbutan-2-yloxy-methylphosphinic acid #9264 | match 63.5%
Direção do material
aromatic / c c single bond 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.
Supporting peaks
672 cm-1 697 cm-1 754 cm-1 804 cm-1 863 cm-1 910 cm-1 956 cm-1 995 cm-1
Supporting groups
methyl aromatic c_o_single_bond oxygen n_h ring c_cl
Support

Evidence supporting the conclusion

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

  1. 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.
  2. The presence of aliphatic C–H stretching (2908 cm⁻¹) and C–H bending (1452 cm⁻¹) is strongly supported by multiple literature sources [1][2].
  3. The carbonyl band at 1751 cm⁻¹ is corroborated by numerous references across polymers, esters, and bio‑based materials [3][4].
  4. Extensive C–O assignments in the 1000–1150 cm⁻¹ range are supported by citations that attribute these bands to ether, hydroxyl, and ester C–O vibrations in complex organic matrices [5][6].
  5. Aromatic C–H bending features at 697 and 863 cm⁻¹ are consistent with literature data for substituted benzene rings [7][8].
  6. The strong band at 2908 cm⁻¹ is characteristic of aliphatic C–H stretching, indicating the presence of methyl and methylene groups [1][2].
  7. A carbonyl stretching mode at 1751 cm⁻¹ points to ester, acid, or ketone functionality; this band is frequently observed in many oxygenated organic frameworks [3][4].
  8. Bands at 1014, 1081, and 1127 cm⁻¹ fall in the C–O/C–O–C stretching region and are typical of ether, alcohol, or ester linkages, consistent with the oxygen-rich nature of the material [5][6].
  9. Aromatic C–H out‑of‑plane deformations at 697 and 863 cm⁻¹ reveal the presence of substituted aromatic rings, a common motif in many polymeric and resin materials [7][8].
  10. Weak absorbances at 754, 804, and 956 cm⁻¹ could be attributed to C–Cl stretching [9], SiO–Si or metal–oxygen vibrations, or nitro group deformations, but these assignments are tentative and suggest minor inorganic or halogenated components.
  11. Broad bands at 3269 and 3498 cm⁻¹ are indicative of hydrogen‑bonded O–H and N–H stretching, implying the presence of hydroxyl, amine, or amide groups [10][11].
  12. Major peak assignments include 995: Related literature: Porphyrin-complex characteristic peak pattern; 1081: Related literature: Aromatic ring deformation and CH bending patterns; Nitro group associated vibrations | Direct reference: c o single bond; alkyl c h; 1028: Related literature: Aromatic ring deformation and CH bending patterns; 1096: Related literature: Aromatic ring deformation and CH bending patterns.
Limitations

Evidence that limits the conclusion

  • 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.
Recommendation

Suggested next verification

  • 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.
Peak analysis

Detected peaks and interpretation

★ = Literature-supported peak assignment.

Index Characteristic Wavenumber Absorbance Evidence One-line interpretation Citation Confidence
1 · 995 1.00 - - - -
2 ★ 1081 0.81 Atribuição suportada por literatura A banda em 1081 cm-1 é atribuída a C-O single bond[32]. [32] Confiança LLM
3 · 1028 0.68 - - - -
4 · 1096 0.64 - - - -
5 ★ 1014 0.61 Atribuição suportada por literatura A banda em 1014 cm-1 é atribuída a C-O single bond[30]. [30] Confiança LLM
6 ★ 1751 0.58 Atribuição suportada por literatura A banda em 1751 cm-1 é atribuída a carbonyl[36]. [36] Confiança LLM
7 · 1182 0.50 - - - -
8 ★ 1127 0.47 Atribuição suportada por literatura A banda em 1127 cm-1 é atribuída a C-O single bond[37]. [37] Confiança LLM
9 · 1060 0.45 - - - -
10 ★ 1452 0.34 Atribuição suportada por literatura A banda em 1452 cm-1 é atribuída a alkyl C-H[31]. [31] Confiança LLM
11 · 956 0.34 - - - -
12 · 1211 0.32 - - - -
13 · 1355 0.25 - - - -
14 ★ 863 0.23 Atribuição suportada por literatura A banda em 863 cm-1 é atribuída a aromatic[33]. [33] Confiança LLM
15 · 1148 0.23 - - - -
16 ★ 697 0.22 Atribuição suportada por literatura A banda em 697 cm-1 é atribuída a C-H bending vibration of benzene[35]. [35] Confiança LLM
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 Atribuição suportada por literatura A banda em 3498 cm-1 é atribuída a hydroxyl[38]. [38] Confiança geral
26 ★ 2908 0.11 Atribuição suportada por literatura A banda em 2908 cm-1 é atribuída a alkyl C-H[39]. [39] Confiança LLM
27 ★ 3269 0.10 Atribuição suportada por literatura A banda em 3269 cm-1 é atribuída a N-H[34]. [34] Confiança geral
Literature

References

1511 local KG peak-level literature source(s) kept in the candidate pool; peaks 672, 697, 754, 804, 863, 910; groups 2d, 31_helical_conformation, 4_ring_breathing_mode, =ch_bending_out_of_plane.

No. Title DOI Page
[1] Combrzynski 等 - 2022 - Selected Physical and Spectroscopic Properties of 10.3390/ma15145061 -
[2] Nagaraju - 2013 - Ultra Long Single Crystalline Na0.3V2O5 Nanofibers 10.5935/0103-5053.20130213 -
[3] Infrared Assignment Note 10.1000/ftir-assignment -
[4] El Felss 等 - 2020 - Structural study of the effect of mineral additive 10.1007/s10971-020-05385-x -
[5] Djellali 等 - 2013 - Structural, morphological and mechanical character 10.1007/s13726-013-0126-6 -
[6] Dahham 等 - 2018 - Synthesis and structural studies of an epoxidized 10.1016/j.polymertesting.2017.11.005 -
[7] Caliskan 等 - 2022 - Investigation of the Side Chain Effect on Gas and 10.3390/polym14010119 -
[8] Borah 等 - 2019 - Effects of folic acid esterification on the hierar 10.1016/j.foodhyd.2018.03.028 -
[9] Baldassarre 等 - 2020 - Crystal Chemistry and Luminescence Properties of E 10.3390/cryst10040250 -
[10] Aziz 等 - 2020 - FTIR and HPLC-Based Metabolomics of Yacon Leaves E 10.22146/ijc.43453 -
[11] Arya 和 Sharma - 2018 - Structural, microstructural and electrochemical pr 10.1007/s11581-017-2364-7 -
[12] Zhao 等 - 2021 - Coked NiAl2O3 from the catalytic reforming of vol 10.1039/d1cy00448d -
[13] Xia 等 - 2018 - Protective Bleaching of Camel Hair in a Neutral Et 10.3390/polym10070730 -
[14] Shishkanova 等 - 2023 - Voltammetric Detection of Vanillylmandelic Acid an 10.3390/s23073727 -
[15] Ramadan 和 Ismail - 2022 - Tunning the Physical Properties of PVDFPVCZinc F 10.21203/rs.3.rs-935328/v1 -
[16] Rajendran 等 - 2013 - 10.4152/pea.201303141 -
[17] Raghav 等 - 2017 - Nonenzymatic glycosylation of human serum albumin 10.1371/journal -
[18] Manupa 等 - 2023 - Storage stability and antioxidant activities of lu 10.1016/j.heliyon.2023.e16805 -
[19] Hassan 等 - 2021 - Hydroxypropyl Cellulose Loaded with ZnO Nanopartic 10.3390/ma13020363 -
[20] Edwards 等 - 2018 - Analysis of chemical polymerization between functi 10.1590/0104-1428.07016 -
[21] Du 等 - 2022 - Intraand Intermolecular Hydrogen Bonding in Misc 10.3390/ijms23137018 -
[22] Cebi - 2021 - Quantification of the Geranium Essential Oil, Palm 10.3390/foods10081848 -
[23] Akhgari 等 - 2013 - Indomethacin electrospun nanofibers for colonic dr 10.5681/apb.2013.014 -
[24] Abdolahi 等 - 2012 - Synthesis of Uniform Polyaniline Nanofibers throug 10.3390/ma5081487 -
[25] pdf20231221 cm-1 infrared 第一部分/duband 等 - 2012 - laryngeal teflonoma identified by fourier-transfor.pdf - -
[26] pdf20231221 cm-1 infrared 第一部分/cordeiro 等 - 1998 - cork suberin as a new source of chemicals. 1. isol.pdf - -
[27] Arjunan 等 - 2012 - Quantum chemical studies and vibrational analysis 10.1016/j.saa.2012.08.053 9
[28] Arivazhagan 和 Rexalin - 2013 - Vibrational spectra, UV-vis spectral analysis and 10.1016/j.saa.2013.01.029 5
[29] Sen 等 - 2010 - Fluorescence and FTIR Spectra Analysis of Trans-A( 10.3390/ma3084446 9
[30] Combrzynski 等 - 2022 - Selected Physical and Spectroscopic Properties of 10.3390/ma15145061 11
[31] Garrido 等 - 2016 - Kinetic study and thermal decomposition behavior o - 37
[32] Barzic 等 - 2022 - Cellulose derivativebarium titanate composites wi 10.21203/rs.3.rs-467926/v1 26
[33] Muthuraaman 等 - 2013 - Increased charge transfer of Poly (ethylene oxide) 10.1016/j.electacta.2012.09.030 4
[34] Xia 等 - 2018 - Protective Bleaching of Camel Hair in a Neutral Et 10.3390/polym10070730 9
[35] Wang 等 - 2019 - A Facile Synthesis of Core-Shell SiO2@Cu-LBMS Nano 10.3390/ma12233978 7
[36] Lafia-Araga 等 - 2021 - Influence of Lactic Acid Surface Modification of C 10.3390/biom11091346 6
[37] Hackett 等 - 2013 - Subcellular Biochemical Investigation of Purkinje 10.1021/cn4000346 6
[38] Hassan 等 - 2021 - Hydroxypropyl Cellulose Loaded with ZnO Nanopartic 10.3390/ma13020363 6
[39] Torrisi 等 - 2023 - Ultra-High Molecular Weight Polyethylene Modificat 10.3390/polym15051169 4
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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