| SpectraBase Compound ID | HBeJ7WxW5ob |
|---|---|
| InChI | InChI=1S/C16H18O4/c1-4-8-14(5-2)20-16(18)13-10-7-9-12(11-13)15(17)19-6-3/h7,9-11,14H,5-6H2,1-3H3 |
| InChIKey | YOGKTBSKCUCDEY-UHFFFAOYSA-N |
| Mol Weight | 274.32 g/mol |
| Molecular Formula | C16H18O4 |
| Exact Mass | 274.120509 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | FqHz9tpul9k |
|---|---|
| Name | Isophthalic acid, ethyl hex-4-yn-3-yl ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 274.120509056 u |
| Formula | C16H18O4 |
| InChI | InChI=1S/C16H18O4/c1-4-8-14(5-2)20-16(18)13-10-7-9-12(11-13)15(17)19-6-3/h7,9-11,14H,5-6H2,1-3H3 |
| InChIKey | YOGKTBSKCUCDEY-UHFFFAOYSA-N |
| SMILES | CC#CC(CC)OC(C1=CC(=CC=C1)C(OCC)=O)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.914746 |