| SpectraBase Compound ID | 99GqOOJ9tfO |
|---|---|
| InChI | InChI=1S/C14H16O2/c1-2-3-4-5-6-7-12-8-10-13(11-9-12)14(15)16/h8-11H,2-5H2,1H3,(H,15,16) |
| InChIKey | MXTSZHAMRQENQA-UHFFFAOYSA-N |
| Mol Weight | 216.28 g/mol |
| Molecular Formula | C14H16O2 |
| Exact Mass | 216.11503 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | DRWD7qhfL4r |
|---|---|
| Name | 4-Hept-1-ynylbenzoic acid |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 216.115029753 u |
| Formula | C14H16O2 |
| InChI | InChI=1S/C14H16O2/c1-2-3-4-5-6-7-12-8-10-13(11-9-12)14(15)16/h8-11H,2-5H2,1H3,(H,15,16) |
| InChIKey | MXTSZHAMRQENQA-UHFFFAOYSA-N |
| Molecular Weight | 216.280 g/mol |
| SMILES | C(C1=CC=C(C#CCCCCC)C=C1)(=O)O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.9466 |