| SpectraBase Compound ID | KrZp7QkUlaE |
|---|---|
| InChI | InChI=1S/C12H16O3/c1-3-4-8-15-11-7-5-6-10(9-11)12(13)14-2/h5-7,9H,3-4,8H2,1-2H3 |
| InChIKey | FBAGXCNLVAIFMR-UHFFFAOYSA-N |
| Mol Weight | 208.26 g/mol |
| Molecular Formula | C12H16O3 |
| Exact Mass | 208.109944 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | GEiCClBTLbt |
|---|---|
| Name | Benzoic acid, 3-butyloxy-, methyl ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 208.109944372 u |
| Formula | C12H16O3 |
| InChI | InChI=1S/C12H16O3/c1-3-4-8-15-11-7-5-6-10(9-11)12(13)14-2/h5-7,9H,3-4,8H2,1-2H3 |
| InChIKey | FBAGXCNLVAIFMR-UHFFFAOYSA-N |
| Molecular Weight | 208.257 g/mol |
| SMILES | C1=C(C=CC=C1C(OC)=O)OCCCC |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.979752 |