| SpectraBase Compound ID | Ipap3pcgPBK |
|---|---|
| InChI | InChI=1S/C11H14O2/c1-3-10(11(12)13-2)9-7-5-4-6-8-9/h4-8,10H,3H2,1-2H3 |
| InChIKey | PPIQQNDMGXNRFA-UHFFFAOYSA-N |
| Mol Weight | 178.23 g/mol |
| Molecular Formula | C11H14O2 |
| Exact Mass | 178.09938 g/mol |
Raman Spectrum
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| SpectraBase Spectrum ID | FzmgUckB5Br |
|---|---|
| Name | Benzeneacetic acid, A-ethyl-, methyl ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 178.099379689 u |
| Formula | C11H14O2 |
| InChI | InChI=1S/C11H14O2/c1-3-10(11(12)13-2)9-7-5-4-6-8-9/h4-8,10H,3H2,1-2H3 |
| InChIKey | PPIQQNDMGXNRFA-UHFFFAOYSA-N |
| Molecular Weight | 178.231 g/mol |
| SMILES | C1(=CC=CC=C1)C(C(OC)=O)CC |
| Spectrum/Structure Validation Score (Raman) | 0.986501 |