| SpectraBase Spectrum ID |
K1Zg49pbfww |
| Name |
Phthalic acid, 8-chlorooctyl tridecyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
494.316287689 u |
| Formula |
C29H47ClO4 |
| InChI |
InChI=1S/C29H47ClO4/c1-2-3-4-5-6-7-8-9-11-14-19-24-33-28(31)26-21-16-17-22-27(26)29(32)34-25-20-15-12-10-13-18-23-30/h16-17,21-22H,2-15,18-20,23-25H2,1H3 |
| InChIKey |
CQNGMAKBAHIWEO-UHFFFAOYSA-N |
| Molecular Weight |
495.144 g/mol |
| SMILES |
C1=CC=CC(=C1C(OCCCCCCCCCCCCC)=O)C(OCCCCCCCCCl)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.810326 |
