| SpectraBase Compound ID | 3xFelhZmtbA |
|---|---|
| InChI | InChI=1S/C18H32O2/c1-3-5-7-8-9-10-11-12-13-15-17-20-18(19)16-14-6-4-2/h3-4,6,8-17H2,1-2H3 |
| InChIKey | CXTLEDCVYFVJBX-UHFFFAOYSA-N |
| Mol Weight | 280.5 g/mol |
| Molecular Formula | C18H32O2 |
| Exact Mass | 280.24023 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | IDf2HP5Lh6i |
|---|---|
| Name | Hexanoic acid, dodec-9-ynyl ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 280.240230268 u |
| Formula | C18H32O2 |
| InChI | InChI=1S/C18H32O2/c1-3-5-7-8-9-10-11-12-13-15-17-20-18(19)16-14-6-4-2/h3-4,6,8-17H2,1-2H3 |
| InChIKey | CXTLEDCVYFVJBX-UHFFFAOYSA-N |
| SMILES | C(CCCC#CCC)CCCCOC(CCCCC)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.969096 |