| SpectraBase Compound ID | 7UqQr8p1bXq |
|---|---|
| InChI | InChI=1S/C16H18O6/c1-9(17)11(3)21-15(19)13-7-5-6-8-14(13)16(20)22-12(4)10(2)18/h5-8,11-12H,1-4H3 |
| InChIKey | SPKUAVROPJEOQR-UHFFFAOYSA-N |
| Mol Weight | 306.31 g/mol |
| Molecular Formula | C16H18O6 |
| Exact Mass | 306.110338 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | LalTuPnKWgp |
|---|---|
| Name | bis(3-Oxobutan-2-yl) phthalate |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 306.110338294 u |
| Formula | C16H18O6 |
| InChI | InChI=1S/C16H18O6/c1-9(17)11(3)21-15(19)13-7-5-6-8-14(13)16(20)22-12(4)10(2)18/h5-8,11-12H,1-4H3 |
| InChIKey | SPKUAVROPJEOQR-UHFFFAOYSA-N |
| SMILES | C1=CC(=C(C=C1)C(=O)OC(C)C(C)=O)C(=O)OC(C)C(C)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.956258 |