| SpectraBase Spectrum ID |
J1PbphDKSAX |
| Name |
Valeric acid, 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 |
224.177630011 u |
| Formula |
C14H24O2 |
| InChI |
InChI=1S/C14H24O2/c1-5-7-9-13(11-12(3)4)16-14(15)10-8-6-2/h12-13H,5-6,8,10-11H2,1-4H3 |
| InChIKey |
JOVMXOXEEIDZSS-UHFFFAOYSA-N |
| Molecular Weight |
224.344 g/mol |
| SMILES |
C(=O)(OC(C#CCC)CC(C)C)CCCC |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.96923 |
