| SpectraBase Spectrum ID |
7ReYnfIMrK7 |
| Name |
Isophthalic acid, monoamide, N,N-diheptyl-, isohexyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
445.355594374 u |
| Formula |
C28H47NO3 |
| InChI |
InChI=1S/C28H47NO3/c1-5-7-9-11-13-20-29(21-14-12-10-8-6-2)27(30)25-18-15-19-26(23-25)28(31)32-22-16-17-24(3)4/h15,18-19,23-24H,5-14,16-17,20-22H2,1-4H3 |
| InChIKey |
JJNOIXCRFMIBTA-UHFFFAOYSA-N |
| Molecular Weight |
445.688 g/mol |
| SMILES |
C1=CC(=CC(=C1)C(N(CCCCCCC)CCCCCCC)=O)C(OCCCC(C)C)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.889095 |
