| SpectraBase Spectrum ID |
KZi3pz2GBB9 |
| Name |
Isophthalic acid, hept-2-yl heptyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
362.245709571 u |
| Formula |
C22H34O4 |
| InChI |
InChI=1S/C22H34O4/c1-4-6-8-9-11-16-25-21(23)19-14-12-15-20(17-19)22(24)26-18(3)13-10-7-5-2/h12,14-15,17-18H,4-11,13,16H2,1-3H3 |
| InChIKey |
HYKNYKMXORWRKB-UHFFFAOYSA-N |
| Molecular Weight |
362.510 g/mol |
| SMILES |
C1=C(C=C(C=C1)C(OC(C)CCCCC)=O)C(=O)OCCCCCCC |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.968748 |
