| SpectraBase Compound ID | DeM2wc1RCcD |
|---|---|
| InChI | InChI=1S/C16H20O4/c1-3-5-6-11-20-16(18)14-9-7-8-13(12-14)15(17)19-10-4-2/h4,7-9,12H,2-3,5-6,10-11H2,1H3 |
| InChIKey | UOEGPHVUMDRSSX-UHFFFAOYSA-N |
| Mol Weight | 276.33 g/mol |
| Molecular Formula | C16H20O4 |
| Exact Mass | 276.136159 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | G0bDKcLnTuC |
|---|---|
| Name | Isophthalic acid, allyl pentyl ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 276.136159120 u |
| Formula | C16H20O4 |
| InChI | InChI=1S/C16H20O4/c1-3-5-6-11-20-16(18)14-9-7-8-13(12-14)15(17)19-10-4-2/h4,7-9,12H,2-3,5-6,10-11H2,1H3 |
| InChIKey | UOEGPHVUMDRSSX-UHFFFAOYSA-N |
| SMILES | C1(=CC(=CC=C1)C(OCCCCC)=O)C(OCC=C)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.911904 |