| SpectraBase Spectrum ID |
JQ22FYZz9jE |
| Name |
Isophthalic acid, hept-2-yl isohexyl 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/c1-5-6-7-11-17(4)25-21(23)19-13-8-12-18(15-19)20(22)24-14-9-10-16(2)3/h8,12-13,15-17H,5-7,9-11,14H2,1-4H3 |
| InChIKey |
JPQPEAQTVSBMDJ-UHFFFAOYSA-N |
| Molecular Weight |
348.483 g/mol |
| SMILES |
C1=C(C=C(C=C1)C(OC(C)CCCCC)=O)C(=O)OCCCC(C)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.973011 |
