| SpectraBase Compound ID | 6XuFqCVf0y0 |
|---|---|
| InChI | InChI=1S/C13H18O3/c1-3-4-9-16-12-7-5-11(6-8-12)10-13(14)15-2/h5-8H,3-4,9-10H2,1-2H3 |
| InChIKey | IEPLOMKGNGXJAW-UHFFFAOYSA-N |
| Mol Weight | 222.28 g/mol |
| Molecular Formula | C13H18O3 |
| Exact Mass | 222.125594 g/mol |
Raman Spectrum
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| SpectraBase Spectrum ID | AmK0BdkWXyp |
|---|---|
| Name | (p-Butoxyphenyl)acetic acid, methyl ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 222.125594437 u |
| Formula | C13H18O3 |
| InChI | InChI=1S/C13H18O3/c1-3-4-9-16-12-7-5-11(6-8-12)10-13(14)15-2/h5-8H,3-4,9-10H2,1-2H3 |
| InChIKey | IEPLOMKGNGXJAW-UHFFFAOYSA-N |
| Molecular Weight | 222.284 g/mol |
| SMILES | C=1C(=CC=C(C1)OCCCC)CC(OC)=O |
| Spectrum/Structure Validation Score (Raman) | 0.995569 |