| SpectraBase Compound ID | HZRhfj4K3gU |
|---|---|
| InChI | InChI=1S/C12H22O3/c1-5-7-9(3)11(13)15-12(14)10(4)8-6-2/h9-10H,5-8H2,1-4H3 |
| InChIKey | NCYCWNILADFMPI-UHFFFAOYSA-N |
| Mol Weight | 214.3 g/mol |
| Molecular Formula | C12H22O3 |
| Exact Mass | 214.156895 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | GIKYLXshjHz |
|---|---|
| Name | Pentanoic acid, 2-methyl-, anhydride |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 214.156894565 u |
| Formula | C12H22O3 |
| InChI | InChI=1S/C12H22O3/c1-5-7-9(3)11(13)15-12(14)10(4)8-6-2/h9-10H,5-8H2,1-4H3 |
| InChIKey | NCYCWNILADFMPI-UHFFFAOYSA-N |
| Molecular Weight | 214.305 g/mol |
| SMILES | C(OC(C(CCC)C)=O)(C(CCC)C)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.971474 |