| SpectraBase Spectrum ID |
2X4pKCYhtRV |
| Name |
Adipic acid, 2,6-dimethylnon-1-en-3-yn-5-yl propyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
336.230059506 u |
| Formula |
C20H32O4 |
| InChI |
InChI=1S/C20H32O4/c1-6-10-17(5)18(14-13-16(3)4)24-20(22)12-9-8-11-19(21)23-15-7-2/h17-18H,3,6-12,15H2,1-2,4-5H3 |
| InChIKey |
PEKLYADWTRUKKL-UHFFFAOYSA-N |
| Molecular Weight |
336.472 g/mol |
| SMILES |
C(C(C(OC(=O)CCCCC(OCCC)=O)C#CC(=C)C)C)CC |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.871067 |
