| SpectraBase Spectrum ID |
852BeFOTUhK |
| Name |
Sebacic acid, butyl 2-chloropropyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
334.191087174 u |
| Formula |
C17H31ClO4 |
| InChI |
InChI=1S/C17H31ClO4/c1-3-4-13-21-16(19)11-9-7-5-6-8-10-12-17(20)22-14-15(2)18/h15H,3-14H2,1-2H3 |
| InChIKey |
PFQZJHMPZXRJHT-UHFFFAOYSA-N |
| Molecular Weight |
334.884 g/mol |
| SMILES |
C(CCCC(OCC(C)Cl)=O)CCCCC(OCCCC)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.981457 |
