| SpectraBase Compound ID | DADVelBPYLx |
|---|---|
| InChI | InChI=1S/C16H30O4/c1-5-12-19-15(17)10-8-7-9-11-16(18)20-14(4)13(3)6-2/h13-14H,5-12H2,1-4H3 |
| InChIKey | KBHBYEXCKRTXGV-UHFFFAOYSA-N |
| Mol Weight | 286.41 g/mol |
| Molecular Formula | C16H30O4 |
| Exact Mass | 286.214409 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | HDmV5xNdoME |
|---|---|
| Name | Pimelic acid, 3-methyl-2-pentyl propyl ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 286.214409442 u |
| Formula | C16H30O4 |
| InChI | InChI=1S/C16H30O4/c1-5-12-19-15(17)10-8-7-9-11-16(18)20-14(4)13(3)6-2/h13-14H,5-12H2,1-4H3 |
| InChIKey | KBHBYEXCKRTXGV-UHFFFAOYSA-N |
| SMILES | C(OC(C(C)CC)C)(=O)CCCCCC(OCCC)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.829704 |