| SpectraBase Spectrum ID |
H4uGLrINXLq |
| Name |
Isophthalic acid, dodecyl hept-3-yl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
432.323959893 u |
| Formula |
C27H44O4 |
| InChI |
InChI=1S/C27H44O4/c1-4-7-9-10-11-12-13-14-15-16-21-30-26(28)23-18-17-19-24(22-23)27(29)31-25(6-3)20-8-5-2/h17-19,22,25H,4-16,20-21H2,1-3H3 |
| InChIKey |
AYIBDSBDLXEMLW-UHFFFAOYSA-N |
| Molecular Weight |
432.645 g/mol |
| SMILES |
C1=C(C=C(C=C1)C(=O)OCCCCCCCCCCCC)C(OC(CC)CCCC)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.829116 |
