| SpectraBase Compound ID | 87Ga2mcSoTm |
|---|---|
| InChI | InChI=1S/C9H16O3/c1-7(2)8(10)5-3-4-6-9(11)12/h7H,3-6H2,1-2H3,(H,11,12) |
| InChIKey | OCTWQXZMIOXBML-UHFFFAOYSA-N |
| Mol Weight | 172.22 g/mol |
| Molecular Formula | C9H16O3 |
| Exact Mass | 172.109944 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | CEkEq95jNDX |
|---|---|
| Name | 7-Methyl-6-oxooctanoic acid |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 172.109944372 u |
| Formula | C9H16O3 |
| InChI | InChI=1S/C9H16O3/c1-7(2)8(10)5-3-4-6-9(11)12/h7H,3-6H2,1-2H3,(H,11,12) |
| InChIKey | OCTWQXZMIOXBML-UHFFFAOYSA-N |
| Molecular Weight | 172.224 g/mol |
| SMILES | C(CCCCC(C(C)C)=O)(=O)O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.961307 |