| SpectraBase Compound ID | CDMuT2l9XDc |
|---|---|
| InChI | InChI=1S/C13H19NO2/c1-2-3-4-5-6-10-16-13(15)12-8-7-9-14-11-12/h7-9,11H,2-6,10H2,1H3 |
| InChIKey | MBYWGKLWYUEAKO-UHFFFAOYSA-N |
| Mol Weight | 221.3 g/mol |
| Molecular Formula | C13H19NO2 |
| Exact Mass | 221.141579 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 8BqI12r54Xa |
|---|---|
| Name | Nicotinic acid, heptyl ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 221.141578854 u |
| Formula | C13H19NO2 |
| InChI | InChI=1S/C13H19NO2/c1-2-3-4-5-6-10-16-13(15)12-8-7-9-14-11-12/h7-9,11H,2-6,10H2,1H3 |
| InChIKey | MBYWGKLWYUEAKO-UHFFFAOYSA-N |
| Molecular Weight | 221.300 g/mol |
| SMILES | CCCCCCCOC(C1=CN=CC=C1)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.880015 |