| SpectraBase Spectrum ID |
4l8aIgiAStU |
| Name |
Isophthalic acid, hex-4-yn-3-yl propyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
288.136159120 u |
| Formula |
C17H20O4 |
| InChI |
InChI=1S/C17H20O4/c1-4-8-15(6-3)21-17(19)14-10-7-9-13(12-14)16(18)20-11-5-2/h7,9-10,12,15H,5-6,11H2,1-3H3 |
| InChIKey |
FJWHHSIUKCPJQJ-UHFFFAOYSA-N |
| SMILES |
C(OC(C1=CC(C(OCCC)=O)=CC=C1)=O)(C#CC)CC |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.96431 |
