| SpectraBase Spectrum ID |
JPe2nyDgTqV |
| Name |
Glutaric acid, tridec-2-yn-1-yl 2-heptyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
408.323959893 u |
| Formula |
C25H44O4 |
| InChI |
InChI=1S/C25H44O4/c1-4-6-8-9-10-11-12-13-14-15-17-22-28-24(26)20-18-21-25(27)29-23(3)19-16-7-5-2/h23H,4-14,16,18-22H2,1-3H3 |
| InChIKey |
FMEUMCOABOBYAB-UHFFFAOYSA-N |
| Molecular Weight |
408.623 g/mol |
| SMILES |
C(CCC(OCC#CCCCCCCCCCC)=O)C(OC(CCCCC)C)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.936978 |
