| SpectraBase Compound ID | BS4qzjV9uLx |
|---|---|
| InChI | InChI=1S/C9H12O3/c1-8(10)6-4-3-5-7-9(11)12-2/h3-4,6H2,1-2H3 |
| InChIKey | OFPWZYSSORHADJ-UHFFFAOYSA-N |
| Mol Weight | 168.19 g/mol |
| Molecular Formula | C9H12O3 |
| Exact Mass | 168.078644 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 1tz1694kgZJ |
|---|---|
| Name | 7-Ketooct-2-ynoic acid methyl ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 168.078644243 u |
| Formula | C9H12O3 |
| InChI | InChI=1S/C9H12O3/c1-8(10)6-4-3-5-7-9(11)12-2/h3-4,6H2,1-2H3 |
| InChIKey | OFPWZYSSORHADJ-UHFFFAOYSA-N |
| Molecular Weight | 168.192 g/mol |
| SMILES | C(#CCCCC(=O)C)C(=O)OC |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.9809 |