| SpectraBase Compound ID | 2hUDijfcmG4 |
|---|---|
| InChI | InChI=1S/C10H20O2/c1-4-6-7-8-9(5-2)10(11)12-3/h9H,4-8H2,1-3H3 |
| InChIKey | OSHQMJZDFYTFRT-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 | 4ueg68BJGbn |
|---|---|
| Name | Heptanoic acid, 2-ethyl-, 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/c1-4-6-7-8-9(5-2)10(11)12-3/h9H,4-8H2,1-3H3 |
| InChIKey | OSHQMJZDFYTFRT-UHFFFAOYSA-N |
| Molecular Weight | 172.268 g/mol |
| SMILES | CCCCCC(C(OC)=O)CC |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.836561 |