| SpectraBase Spectrum ID |
77XQGx17v8B |
| Name |
Isophthalic acid, dodecyl hept-2-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/c1-4-6-8-9-10-11-12-13-14-16-21-30-26(28)24-19-17-20-25(22-24)27(29)31-23(3)18-15-7-5-2/h17,19-20,22-23H,4-16,18,21H2,1-3H3 |
| InChIKey |
AFWBWVGEQHRFCD-UHFFFAOYSA-N |
| Molecular Weight |
432.645 g/mol |
| SMILES |
C1=C(C=C(C=C1)C(OC(C)CCCCC)=O)C(=O)OCCCCCCCCCCCC |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.869309 |
