| SpectraBase Compound ID | By97xls7i9l |
|---|---|
| InChI | InChI=1S/C7H12O2/c1-5(2)6(3)7(8)9-4/h5H,3H2,1-2,4H3 |
| InChIKey | IJMWNARRWGXIEF-UHFFFAOYSA-N |
| Mol Weight | 128.17 g/mol |
| Molecular Formula | C7H12O2 |
| Exact Mass | 128.08373 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | CTvyxKIPLW5 |
|---|---|
| Name | Butanoic acid, 3-methyl-2-methylene-, methyl ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 128.083729624 u |
| Formula | C7H12O2 |
| InChI | InChI=1S/C7H12O2/c1-5(2)6(3)7(8)9-4/h5H,3H2,1-2,4H3 |
| InChIKey | IJMWNARRWGXIEF-UHFFFAOYSA-N |
| SMILES | C(C(C(C)C)=C)(OC)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.870754 |