| SpectraBase Spectrum ID |
2GPD1mnM0RY |
| Name |
Phthalic acid, non-5-yn-3-yl pentyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
358.214409442 u |
| Formula |
C22H30O4 |
| InChI |
InChI=1S/C22H30O4/c1-4-7-9-10-14-18(6-3)26-22(24)20-16-12-11-15-19(20)21(23)25-17-13-8-5-2/h11-12,15-16,18H,4-8,13-14,17H2,1-3H3 |
| InChIKey |
JNVLYZBLIVAYIS-UHFFFAOYSA-N |
| Molecular Weight |
358.478 g/mol |
| SMILES |
C(C1=C(C=CC=C1)C(=O)OCCCCC)(OC(CC)CC#CCCC)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.847478 |
