| SpectraBase Spectrum ID |
HJZuwnjzi9c |
| Name |
Diethylmalonic acid, 2,7-dimethyloct-5-yn-7-en-4-yl isobutyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
350.245709571 u |
| Formula |
C21H34O4 |
| InChI |
InChI=1S/C21H34O4/c1-9-21(10-2,19(22)24-14-17(7)8)20(23)25-18(13-16(5)6)12-11-15(3)4/h16-18H,3,9-10,13-14H2,1-2,4-8H3 |
| InChIKey |
ZPKMTGKPLMLYSR-UHFFFAOYSA-N |
| Molecular Weight |
350.499 g/mol |
| SMILES |
C(C(C(OCC(C)C)=O)(CC)CC)(OC(CC(C)C)C#CC(=C)C)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.869864 |
