| SpectraBase Spectrum ID |
9IMiONqNNbY |
| Name |
Sebacic acid, isobutyl 2-methyloct-5-yn-4-yl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
380.292659764 u |
| Formula |
C23H40O4 |
| InChI |
InChI=1S/C23H40O4/c1-6-7-14-21(17-19(2)3)27-23(25)16-13-11-9-8-10-12-15-22(24)26-18-20(4)5/h19-21H,6,8-13,15-18H2,1-5H3 |
| InChIKey |
FTJFBSKXDUBRQU-UHFFFAOYSA-N |
| Molecular Weight |
380.569 g/mol |
| SMILES |
C(CCC(OC(C#CCC)CC(C)C)=O)CCCCCC(OCC(C)C)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.898936 |
