| SpectraBase Compound ID | Gt0EtXloW9m |
|---|---|
| InChI | InChI=1S/C14H20O2/c1-3-4-6-9-12(2)16-14(15)13-10-7-5-8-11-13/h5,7-8,10-12H,3-4,6,9H2,1-2H3 |
| InChIKey | WMGISUKBJZWCDP-UHFFFAOYSA-N |
| Mol Weight | 220.31 g/mol |
| Molecular Formula | C14H20O2 |
| Exact Mass | 220.14633 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | DPm7DR9iUeF |
|---|---|
| Name | Benzoic acid, hept-2-yl ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 220.146329882 u |
| Formula | C14H20O2 |
| InChI | InChI=1S/C14H20O2/c1-3-4-6-9-12(2)16-14(15)13-10-7-5-8-11-13/h5,7-8,10-12H,3-4,6,9H2,1-2H3 |
| InChIKey | WMGISUKBJZWCDP-UHFFFAOYSA-N |
| Molecular Weight | 220.312 g/mol |
| SMILES | CC(OC(C1=CC=CC=C1)=O)CCCCC |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.9558 |