| SpectraBase Compound ID | 2TfcuKYEx6A |
|---|---|
| InChI | InChI=1S/C16H30O5/c1-5-7-14(4)10-21-16(18)12-19-11-15(17)20-9-6-8-13(2)3/h13-14H,5-12H2,1-4H3 |
| InChIKey | YXQJONITTBYSHW-UHFFFAOYSA-N |
| Mol Weight | 302.41 g/mol |
| Molecular Formula | C16H30O5 |
| Exact Mass | 302.209324 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | BtOMWDAbJUA |
|---|---|
| Name | Diglycolic acid, isohexyl 2-methylpentyl ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 302.209324061 u |
| Formula | C16H30O5 |
| InChI | InChI=1S/C16H30O5/c1-5-7-14(4)10-21-16(18)12-19-11-15(17)20-9-6-8-13(2)3/h13-14H,5-12H2,1-4H3 |
| InChIKey | YXQJONITTBYSHW-UHFFFAOYSA-N |
| SMILES | C(COCC(=O)OCCCC(C)C)(=O)OCC(C)CCC |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.945825 |