| SpectraBase Compound ID | CfUJEiKDq4d |
|---|---|
| InChI | InChI=1S/C8H16O2/c1-5-8(2,3)6-7(9)10-4/h5-6H2,1-4H3 |
| InChIKey | IPCWFHVHMBOKPA-UHFFFAOYSA-N |
| Mol Weight | 144.21 g/mol |
| Molecular Formula | C8H16O2 |
| Exact Mass | 144.11503 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | CKEXu3V44pK |
|---|---|
| Name | 3,3-Dimethylpentanoic acid, methyl ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 144.115029753 u |
| Formula | C8H16O2 |
| InChI | InChI=1S/C8H16O2/c1-5-8(2,3)6-7(9)10-4/h5-6H2,1-4H3 |
| InChIKey | IPCWFHVHMBOKPA-UHFFFAOYSA-N |
| Molecular Weight | 144.214 g/mol |
| SMILES | C(OC)(=O)CC(CC)(C)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.985758 |