| SpectraBase Compound ID | 7RrYEgtOYrj |
|---|---|
| InChI | InChI=1S/C12H22O5/c1-4-6-10(3)17-12(14)9-15-8-11(13)16-7-5-2/h10H,4-9H2,1-3H3 |
| InChIKey | ZHLFFVPKZYPWFY-UHFFFAOYSA-N |
| Mol Weight | 246.3 g/mol |
| Molecular Formula | C12H22O5 |
| Exact Mass | 246.146724 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 22RNcoujvIJ |
|---|---|
| Name | Diglycolic acid, 2-pentyl propyl ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 246.146723803 u |
| Formula | C12H22O5 |
| InChI | InChI=1S/C12H22O5/c1-4-6-10(3)17-12(14)9-15-8-11(13)16-7-5-2/h10H,4-9H2,1-3H3 |
| InChIKey | ZHLFFVPKZYPWFY-UHFFFAOYSA-N |
| Molecular Weight | 246.303 g/mol |
| SMILES | C(COCC(=O)OCCC)(=O)OC(C)CCC |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.976888 |