| SpectraBase Spectrum ID |
5hBFwmqOzGH |
| Name |
Isophthalic acid, hex-4-yn-3-yl hexyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
330.183109313 u |
| Formula |
C20H26O4 |
| InChI |
InChI=1S/C20H26O4/c1-4-7-8-9-14-23-19(21)16-12-10-13-17(15-16)20(22)24-18(6-3)11-5-2/h10,12-13,15,18H,4,6-9,14H2,1-3H3 |
| InChIKey |
XBFDISZTYYNSMM-UHFFFAOYSA-N |
| Molecular Weight |
330.424 g/mol |
| SMILES |
C(OC(C1=CC(C(OCCCCCC)=O)=CC=C1)=O)(C#CC)CC |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.830727 |
