| SpectraBase Compound ID | 4xZXs2pL4zN |
|---|---|
| InChI | InChI=1S/C13H26O/c1-5-12(9-10-14)11-13(6-2,7-3)8-4/h10,12H,5-9,11H2,1-4H3 |
| InChIKey | TYFHKMZTSCFWEM-UHFFFAOYSA-N |
| Mol Weight | 198.35 g/mol |
| Molecular Formula | C13H26O |
| Exact Mass | 198.198365 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | DQ3iy7IY2Bc |
|---|---|
| Name | 1-Heptanal, 3,5,5-triethyl- |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 198.198365456 u |
| Formula | C13H26O |
| InChI | InChI=1S/C13H26O/c1-5-12(9-10-14)11-13(6-2,7-3)8-4/h10,12H,5-9,11H2,1-4H3 |
| InChIKey | TYFHKMZTSCFWEM-UHFFFAOYSA-N |
| Molecular Weight | 198.350 g/mol |
| SMILES | CCC(CC)(CC)CC(CC)CC=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.955566 |