| SpectraBase Compound ID | 3BD7pyEkzp0 |
|---|---|
| InChI | InChI=1S/C17H32O4/c1-4-7-12-15(11-5-2)21-17(19)14-10-8-9-13-16(18)20-6-3/h15H,4-14H2,1-3H3 |
| InChIKey | PBDJRAIDQDACMJ-UHFFFAOYSA-N |
| Mol Weight | 300.4 g/mol |
| Molecular Formula | C17H32O4 |
| Exact Mass | 300.23006 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | BC2pjA8lN71 |
|---|---|
| Name | Pimelic acid, ethyl 4-octyl ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 300.230059506 u |
| Formula | C17H32O4 |
| InChI | InChI=1S/C17H32O4/c1-4-7-12-15(11-5-2)21-17(19)14-10-8-9-13-16(18)20-6-3/h15H,4-14H2,1-3H3 |
| InChIKey | PBDJRAIDQDACMJ-UHFFFAOYSA-N |
| SMILES | C(OC(CCCC)CCC)(=O)CCCCCC(OCC)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.848663 |