| SpectraBase Spectrum ID |
KcquPt818bL |
| Name |
Isophthalic acid, monoamide, N,N-diheptyl-, pentyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
431.339944310 u |
| Formula |
C27H45NO3 |
| InChI |
InChI=1S/C27H45NO3/c1-4-7-10-12-14-20-28(21-15-13-11-8-5-2)26(29)24-18-17-19-25(23-24)27(30)31-22-16-9-6-3/h17-19,23H,4-16,20-22H2,1-3H3 |
| InChIKey |
HHDDJKAPAQVUKJ-UHFFFAOYSA-N |
| Molecular Weight |
431.661 g/mol |
| SMILES |
C1=CC(=CC(=C1)C(N(CCCCCCC)CCCCCCC)=O)C(OCCCCC)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.917289 |
