| SpectraBase Compound ID | 3obw5czmxTC |
|---|---|
| InChI | InChI=1S/C9H16O3/c1-5-12-9(11)8(6(2)3)7(4)10/h6,8H,5H2,1-4H3 |
| InChIKey | DMIFFKCVURTPTG-UHFFFAOYSA-N |
| Mol Weight | 172.22 g/mol |
| Molecular Formula | C9H16O3 |
| Exact Mass | 172.109944 g/mol |
Raman Spectrum
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| SpectraBase Spectrum ID | CTGTP0H2zzh |
|---|---|
| Name | 2-Isopropylacetoacetic acid, ethyl ester |
| 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/c1-5-12-9(11)8(6(2)3)7(4)10/h6,8H,5H2,1-4H3 |
| InChIKey | DMIFFKCVURTPTG-UHFFFAOYSA-N |
| Molecular Weight | 172.224 g/mol |
| SMILES | CC(C(C(OCC)=O)C(C)C)=O |
| Spectrum/Structure Validation Score (Raman) | 0.987897 |