| SpectraBase Spectrum ID |
K2EcmIjeVOv |
| Name |
Sebacic acid, butyl 2-chlorophenethyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
396.206737239 u |
| Formula |
C22H33ClO4 |
| InChI |
InChI=1S/C22H33ClO4/c1-2-3-17-26-21(24)14-8-6-4-5-7-9-15-22(25)27-18-16-19-12-10-11-13-20(19)23/h10-13H,2-9,14-18H2,1H3 |
| InChIKey |
TVWLTEBHPHOPQU-UHFFFAOYSA-N |
| Molecular Weight |
396.955 g/mol |
| SMILES |
C(CCCCCCCC(OCCC1=C(C=CC=C1)Cl)=O)C(OCCCC)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.829435 |
