| SpectraBase Spectrum ID |
38tz47sCGzQ |
| Name |
Sebacic acid, 4-chlorophenethyl 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/c1-2-16-25-20(23)9-7-5-3-4-6-8-10-21(24)26-17-15-18-11-13-19(22)14-12-18/h11-14H,2-10,15-17H2,1H3 |
| InChIKey |
WMETZYXATWXKLJ-UHFFFAOYSA-N |
| Molecular Weight |
382.928 g/mol |
| SMILES |
C(CCCCCCCC(OCCC1=CC=C(C=C1)Cl)=O)C(OCCC)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.926116 |
