| SpectraBase Spectrum ID |
83SDeRll22J |
| Name |
Isophthalic acid, hept-3-yl undecyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
418.308309828 u |
| Formula |
C26H42O4 |
| InChI |
InChI=1S/C26H42O4/c1-4-7-9-10-11-12-13-14-15-20-29-25(27)22-17-16-18-23(21-22)26(28)30-24(6-3)19-8-5-2/h16-18,21,24H,4-15,19-20H2,1-3H3 |
| InChIKey |
WZBANEZECOIFKR-UHFFFAOYSA-N |
| Molecular Weight |
418.618 g/mol |
| SMILES |
C1=C(C=C(C=C1)C(=O)OCCCCCCCCCCC)C(OC(CC)CCCC)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.857027 |
