| SpectraBase Compound ID | CLWnfADJe8K |
|---|---|
| InChI | InChI=1S/C7H14O/c1-3-4-7(2)5-6-8/h6-7H,3-5H2,1-2H3 |
| InChIKey | ZSJUABCTGCNBPF-UHFFFAOYSA-N |
| Mol Weight | 114.19 g/mol |
| Molecular Formula | C7H14O |
| Exact Mass | 114.104465 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | BuU00sBQYN1 |
|---|---|
| Name | Hexanal, 3-methyl- |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 114.104465070 u |
| Formula | C7H14O |
| InChI | InChI=1S/C7H14O/c1-3-4-7(2)5-6-8/h6-7H,3-5H2,1-2H3 |
| InChIKey | ZSJUABCTGCNBPF-UHFFFAOYSA-N |
| Molecular Weight | 114.188 g/mol |
| SMILES | C(C(CC=O)C)CC |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.93683 |