| SpectraBase Spectrum ID |
454mc7Nvs8H |
| Name |
Isophthalic acid, nonyl tridec-2-ynyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
470.339609957 u |
| Formula |
C30H46O4 |
| InChI |
InChI=1S/C30H46O4/c1-3-5-7-9-11-12-13-14-16-18-20-25-34-30(32)28-23-21-22-27(26-28)29(31)33-24-19-17-15-10-8-6-4-2/h21-23,26H,3-17,19,24-25H2,1-2H3 |
| InChIKey |
SLQBTALBQCUELL-UHFFFAOYSA-N |
| Molecular Weight |
470.694 g/mol |
| SMILES |
C(C1=CC(=CC=C1)C(OCCCCCCCCC)=O)(OCC#CCCCCCCCCCC)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.946745 |
