| SpectraBase Spectrum ID |
FDRq5SJgLJp |
| Name |
Sebacic acid, hex-4-yn-3-yl isobutyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
338.245709571 u |
| Formula |
C20H34O4 |
| InChI |
InChI=1S/C20H34O4/c1-5-13-18(6-2)24-20(22)15-12-10-8-7-9-11-14-19(21)23-16-17(3)4/h17-18H,6-12,14-16H2,1-4H3 |
| InChIKey |
RKVQQXFRTCAJIJ-UHFFFAOYSA-N |
| Molecular Weight |
338.488 g/mol |
| SMILES |
C(OC(CCCCCCCCC(OCC(C)C)=O)=O)(C#CC)CC |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.952708 |
