| SpectraBase Compound ID | 3Z3PnnfRt4M |
|---|---|
| InChI | InChI=1S/C10H18O3/c1-4-13-10(12)7-9(11)6-5-8(2)3/h8H,4-7H2,1-3H3 |
| InChIKey | LLAQANOMMFENEZ-UHFFFAOYSA-N |
| Mol Weight | 186.25 g/mol |
| Molecular Formula | C10H18O3 |
| Exact Mass | 186.125594 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | IIcMLFZ9bzP |
|---|---|
| Name | Heptanoic acid, 6-methyl-3-oxo-, ethyl ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 186.125594437 u |
| Formula | C10H18O3 |
| InChI | InChI=1S/C10H18O3/c1-4-13-10(12)7-9(11)6-5-8(2)3/h8H,4-7H2,1-3H3 |
| InChIKey | LLAQANOMMFENEZ-UHFFFAOYSA-N |
| Molecular Weight | 186.251 g/mol |
| SMILES | C(CC(CC(OCC)=O)=O)C(C)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.971837 |