| SpectraBase Spectrum ID |
BMYkaTn3Afh |
| Name |
Isophthalic acid, hex-2-yl isohexyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
334.214409442 u |
| Formula |
C20H30O4 |
| InChI |
InChI=1S/C20H30O4/c1-5-6-10-16(4)24-20(22)18-12-7-11-17(14-18)19(21)23-13-8-9-15(2)3/h7,11-12,14-16H,5-6,8-10,13H2,1-4H3 |
| InChIKey |
CUYLNOPOKBLBIJ-UHFFFAOYSA-N |
| Molecular Weight |
334.456 g/mol |
| SMILES |
C1=C(C=CC=C1C(OC(CCCC)C)=O)C(=O)OCCCC(C)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.960748 |
