| SpectraBase Compound ID | 59VogmFyRSE |
|---|---|
| InChI | InChI=1S/C26H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-24(27)22-23-19-17-18-21-25(23)26(28)29/h9-10,17-19,21H,2-8,11-16,20,22H2,1H3,(H,28,29)/b10-9+ |
| InChIKey | JAHJHOSSFDFLIO-MDZDMXLPSA-N |
| Mol Weight | 400.6 g/mol |
| Molecular Formula | C26H40O3 |
| Exact Mass | 400.297745 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | AipPUtqc2l6 |
|---|---|
| Name | 2-[(10E)-2'-Oxononadec-10'-enyl)benzoic acid |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 400.297745145 u |
| Formula | C26H40O3 |
| InChI | InChI=1S/C26H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-24(27)22-23-19-17-18-21-25(23)26(28)29/h9-10,17-19,21H,2-8,11-16,20,22H2,1H3,(H,28,29)/b10-9+ |
| InChIKey | JAHJHOSSFDFLIO-MDZDMXLPSA-N |
| Molecular Weight | 400.603 g/mol |
| SMILES | C=1C=C(CC(CCCCCCC\C=C\CCCCCCCC)=O)C(=CC1)C(O)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.846943 |