SpectraBase Spectrum ID |
57jj7GSzYu5 |
Name |
Adipic acid, 2-methyloct-5-yn-4-yl propyl ester |
Comments |
Computed using SmartSpectra Model v1.42 |
Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass |
310.214409442 u |
Formula |
C18H30O4 |
InChI |
InChI=1S/C18H30O4/c1-5-7-10-16(14-15(3)4)22-18(20)12-9-8-11-17(19)21-13-6-2/h15-16H,5-6,8-9,11-14H2,1-4H3 |
InChIKey |
UDCDCZWLFNNRBA-UHFFFAOYSA-N |
SMILES |
CCCOC(CCCCC(=O)OC(C#CCC)CC(C)C)=O |
Spectrum/Structure Validation Score (Vapor Phase IR) |
0.863863 |