| SpectraBase Spectrum ID |
5ZcCG9bqSX9 |
| Name |
Isophthalic acid, hept-3-yl hexyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
348.230059506 u |
| Formula |
C21H32O4 |
| InChI |
InChI=1S/C21H32O4/c1-4-7-9-10-15-24-20(22)17-12-11-13-18(16-17)21(23)25-19(6-3)14-8-5-2/h11-13,16,19H,4-10,14-15H2,1-3H3 |
| InChIKey |
MZYXISKVPDPMJI-UHFFFAOYSA-N |
| Molecular Weight |
348.483 g/mol |
| SMILES |
C1=C(C=C(C=C1)C(=O)OCCCCCC)C(OC(CC)CCCC)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.940362 |
