| SpectraBase Spectrum ID |
FNKme8TJ68q |
| Name |
Sebacic acid, 4-chloro-2-methylbenzyl propyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
382.191087174 u |
| Formula |
C21H31ClO4 |
| InChI |
InChI=1S/C21H31ClO4/c1-3-14-25-20(23)10-8-6-4-5-7-9-11-21(24)26-16-18-12-13-19(22)15-17(18)2/h12-13,15H,3-11,14,16H2,1-2H3 |
| InChIKey |
DNMZYSYCRPBZGH-UHFFFAOYSA-N |
| Molecular Weight |
382.928 g/mol |
| SMILES |
C(CCCCCCC(OCCC)=O)CC(OCC1=CC=C(C=C1C)Cl)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.926386 |
