| SpectraBase Compound ID | 8NSfKDwJapQ |
|---|---|
| InChI | InChI=1S/C10H20O2/c1-4-6-9(7-5-2)8-10(11)12-3/h9H,4-8H2,1-3H3 |
| InChIKey | AUEZCPVJCVLAFK-UHFFFAOYSA-N |
| Mol Weight | 172.27 g/mol |
| Molecular Formula | C10H20O2 |
| Exact Mass | 172.14633 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | BnjqqxTPE6K |
|---|---|
| Name | 3-Propylhexanoic acid, methyl ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 172.146329882 u |
| Formula | C10H20O2 |
| InChI | InChI=1S/C10H20O2/c1-4-6-9(7-5-2)8-10(11)12-3/h9H,4-8H2,1-3H3 |
| InChIKey | AUEZCPVJCVLAFK-UHFFFAOYSA-N |
| Molecular Weight | 172.268 g/mol |
| SMILES | C(CC(OC)=O)(CCC)CCC |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.908234 |