| SpectraBase Spectrum ID |
9m6GrJXMkZV |
| Name |
Isophthalic acid, hept-2-yl tridecyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
446.339609957 u |
| Formula |
C28H46O4 |
| InChI |
InChI=1S/C28H46O4/c1-4-6-8-9-10-11-12-13-14-15-17-22-31-27(29)25-20-18-21-26(23-25)28(30)32-24(3)19-16-7-5-2/h18,20-21,23-24H,4-17,19,22H2,1-3H3 |
| InChIKey |
BABYNFVXSKVDDR-UHFFFAOYSA-N |
| Molecular Weight |
446.672 g/mol |
| SMILES |
C1=C(C=C(C=C1)C(OC(C)CCCCC)=O)C(=O)OCCCCCCCCCCCCC |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.844686 |
