| SpectraBase Compound ID | 3gst1AF1HgE |
|---|---|
| InChI | InChI=1S/C10H12O2/c1-6-4-8(3)9(10(11)12)5-7(6)2/h4-5H,1-3H3,(H,11,12) |
| InChIKey | QENJZWZWAWWESF-UHFFFAOYSA-N |
| Mol Weight | 164.2 g/mol |
| Molecular Formula | C10H12O2 |
| Exact Mass | 164.08373 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | A2lYEYuWv0S |
|---|---|
| Name | Benzoic acid, 2,4,5-trimethyl- |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 164.083729624 u |
| Formula | C10H12O2 |
| InChI | InChI=1S/C10H12O2/c1-6-4-8(3)9(10(11)12)5-7(6)2/h4-5H,1-3H3,(H,11,12) |
| InChIKey | QENJZWZWAWWESF-UHFFFAOYSA-N |
| Molecular Weight | 164.204 g/mol |
| SMILES | C(O)(=O)C1=C(C)C=C(C(=C1)C)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.930699 |