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Zinc octadecanoate

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结果编号: 20260212223040691717821 所有者: luis_j 评论: 0
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FTIR ANALYSIS REPORT

FTIR Spectrum Analysis Report

No.: 20260212223040691717821 Date: Reported by: FTIR.fun Contact: [email protected]

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Top15

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Top 15 candidates

Reference library candidates

Rank Match % Compound Name Formula / SMILES Library preview Action
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Based on the library matches and evidence above.

Conclusion

Zinc octadecanoate

Entity identified
总体置信度
#207 Initial rank 1 Current rank 1 Library lead match 77.1%
Conclusion
  1. reference library comparison returns zinc octadecanoate (spectrum #207, similarity 0.771) as the top candidate; the next nearest matches are cobalt octadecanoate and zinc 4‑cyclohexylbutanoate, all long-chain metal carboxylates.
  2. The peak pattern at 2914/2846, 1534/1396, 1455, and 721/741 cm ⁻¹ closely follows the known spectral profile of metal stearates.
  3. Related literature observes comparable aliphatic CH stretching and carboxylate features in drug‑excipient mixtures and plant extract‑derived materials, further supporting the presence of a long‑chain organic salt.
Main limitation

The library‑associated supporting groups (methoxy, methacrylate) do not correspond to zinc octadecanoate and likely arise from non‑specific group recognition in the retrieval process; the actual spectral evidence does not support ester or ether functionalities.

Evidence & interpretation
Evidence

Key evidence

库主匹配
Zinc octadecanoate #207 | match 77.1%
材料方向
Zinc octadecanoate (zinc stearate) The infrared spectrum is consistent with zinc octadecanoate, a long-chain zinc carboxylate (zinc stearate). Characteristic bands for the metal carboxylate and aliphatic chains are clearly present and in good agreement with the library match.
Supporting peaks
721 cm-1 741 cm-1 1396 cm-1 1455 cm-1 1534 cm-1 2846 cm-1 2914 cm-1
Supporting groups
aromatic methyl ring oxygen ring_6m nitrogen c_h_stretch
Support

Evidence supporting the conclusion

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

  1. The infrared spectrum is consistent with zinc octadecanoate, a long-chain zinc carboxylate (zinc stearate). Characteristic bands for the metal carboxylate and aliphatic chains are clearly present and in good agreement with the library match.
  2. reference library comparison returns zinc octadecanoate (spectrum #207, similarity 0.771) as the top candidate; the next nearest matches are cobalt octadecanoate and zinc 4‑cyclohexylbutanoate, all long-chain metal carboxylates.
  3. The peak pattern at 2914/2846, 1534/1396, 1455, and 721/741 cm ⁻¹ closely follows the known spectral profile of metal stearates.
  4. Related literature observes comparable aliphatic CH stretching and carboxylate features in drug‑excipient mixtures and plant extract‑derived materials, further supporting the presence of a long‑chain organic salt.
  5. The pair of strong bands at 2914 and 2846 cm ⁻¹ is consistent with asymmetric and symmetric CH₂ stretching of the long alkyl chain.
  6. The asymmetric carboxylate COO⁻ stretching appears at 1534 cm ⁻¹, while the symmetric carboxylate stretch is located at 1396 cm ⁻¹, both typical for a zinc salt of a fatty acid.
  7. A CH₂ scissoring deformation is observed at 1455 cm ⁻¹, and the CH₂ rocking mode appears as a doublet at 721 and 741 cm ⁻¹, characteristics that collectively point to a highly ordered, long-chain aliphatic carboxylate.
  8. Major peak assignments include 1534: Related literature: amide II / aromatic C=C stretch | Direct reference: aromatic; ring; 2914: Related literature: aliphatic C-H stretching (CH2/CH3) | Direct reference: alkyl c h; aromatic; 1455: Related literature: aromatic ring vibration / CH bending | Direct reference: alkyl c h; aromatic; 1396: Related literature: C-O / O-H bending (phenolic or polyol) | Direct reference: alkyl c h; aromatic.
Limitations

Evidence that limits the conclusion

  • The library‑associated supporting groups (methoxy, methacrylate) do not correspond to zinc octadecanoate and likely arise from non‑specific group recognition in the retrieval process; the actual spectral evidence does not support ester or ether functionalities.
  • Several direct‑evidence peak assignments (N–H at 721 cm ⁻¹, external tetrahedral at 741 cm ⁻¹, fluorine at 1396 cm ⁻¹, Sn at 1455 cm ⁻¹, C=N at 1534 cm ⁻¹) originate from literature systems that are chemically incompatible with the identified metal carboxylate and are therefore not relevant to this sample.
  • The 741 cm ⁻¹ component of the CH₂ rocking doublet could be overlapped by minor crystalline-phase contributions; its precise assignment depends on the polymorphic form of the zinc salt.
  • Without a reference spectrum or elemental analysis, the possibility of a mixed‑metal carboxylate or a closely related soap cannot be entirely excluded.
Recommendation

Suggested next verification

  • Compare the spectrum directly with a reference spectrum of zinc stearate (zinc octadecanoate) and, if possible, with the metal‑salt series of stearates to confirm the identity.
  • Confirm the metal content by energy‑dispersive X‑ray spectroscopy or ICP‑OES, and use thermogravimetric analysis to quantify the organic portion.
  • If the 741 cm ⁻¹ feature remains ambiguous, obtain X‑ray diffraction data to identify the crystal phase and rule out possible contaminants.
Peak analysis

Detected peaks and interpretation

★ = Literature-supported peak assignment.

Index Characteristic Wavenumber Absorbance Evidence One-line interpretation Citation Confidence
1 ★ 1534 1.00 文献支持的分配 1534 cm-1处的谱带被归属为carboxyl[14]。 [14] LLM置信度
2 ★ 2914 0.50 文献支持的分配 2914 cm-1处的谱带被归属为alkyl C-H[11]。 [11] LLM置信度
3 ★ 1455 0.46 文献支持的分配 1455 cm-1处的谱带被归属为alkyl C-H[12]。 [12] LLM置信度
4 ★ 1396 0.37 文献支持的分配 1396 cm-1处的谱带被归属为carboxyl[8]。 [8] LLM置信度
5 ★ 2846 0.28 文献支持的分配 2846 cm-1处的谱带被归属为alkyl C-H[13]。 [13] LLM置信度
6 ★ 721 0.28 类比文献指派 721 cm-1处的谱带被归属为long chain methylene rocking / aromatic out of plane C-H[9]。 [9] LLM置信度
7 ★ 741 0.25 类比文献指派 741 cm-1处的谱带被归属为long chain methylene rocking / aromatic out of plane C-H[9]。 [9] 总体置信度
Literature

References

407 local KG peak-level literature source(s) kept in the candidate pool; peaks 721, 741, 1396, 1455, 1534, 2846; groups a_mode, adjacent_h_atom_of_naphthalene, akd, akd_characteristic.

No. Title DOI Page
[1] Torrisi 等 - 2023 - Ultra-High Molecular Weight Polyethylene Modificat 10.3390/polym15051169 -
[2] Naseem 等 - 2020 - Mesoporous ZnAl2Si10O24 nanofertilizers enable hig 10.1038/s41598-020-67611-4 -
[3] Jaiswal 等 - 2013 - Structural and optical studies of 100 MeV Au irrad 10.1016/j.nimb.2013.05.053 -
[4] Graur 等 - 2023 - Novel Copper(II) Complexes with N-4,S-Diallylisoth 10.3390/inorganics11050195 -
[5] Armenta 等 - 2004 - Determination of cyromazine in pesticide commercia 10.1016/j.aca.2004.02.063 -
[6] Al-Shdefat 等 - 2023 - Ribociclib Hybrid Lipid-Polymer Nanoparticle Prepa 10.3390/polym15132844 -
[7] Akram 等 - 2021 - Influence of Graphene Oxide Contents on Mechanical 10.3390/polym -
[8] Eduah 等 - 2020 - Mechanism of orthophosphate (PO4-P) adsorption ont 10.1016/j.eti.2019.100572 -
[9] Ledeti 等 - 2020 - Stability and Compatibility Studies of Levothyroxi 10.3390/pharmaceutics12010058 6
[10] Balazova 等 - 2023 - In Situ Gel with Silver Nanoparticles Prepared Usi 10.3390/life13020573 9
[11] Zhao 等 - 2017 - Assessment of HDPE Aged under DC Voltage Combined - 5
[12] Yordanova 等 - 2018 - Zn2+-triggered self-assembly of Gonadorelin [6-D-P 10.1038/s41598-018-29529-w 4
[13] Torrisi 等 - 2023 - Ultra-High Molecular Weight Polyethylene Modificat 10.3390/polym15051169 4
[14] Foucaud 等 - 2021 - Adsorption mechanisms of fatty acids on fluorite u 10.1016/j.jcis.2020.09.062 28
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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