| SpectraBase Spectrum ID |
EyAzx4BPHyS |
| Name |
Isophthalic acid, hept-2-yl octyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
376.261359635 u |
| Formula |
C23H36O4 |
| InChI |
InChI=1S/C23H36O4/c1-4-6-8-9-10-12-17-26-22(24)20-15-13-16-21(18-20)23(25)27-19(3)14-11-7-5-2/h13,15-16,18-19H,4-12,14,17H2,1-3H3 |
| InChIKey |
ZZNLNFGQHKNQPB-UHFFFAOYSA-N |
| Molecular Weight |
376.537 g/mol |
| SMILES |
C1=C(C=C(C=C1)C(OC(C)CCCCC)=O)C(=O)OCCCCCCCC |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.938983 |
