| SpectraBase Spectrum ID |
AuionudIEfT |
| Name |
Diethylmalonic acid, monochloride, 3,7-dimethyloctyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
318.196172555 u |
| Formula |
C17H31ClO3 |
| InChI |
InChI=1S/C17H31ClO3/c1-6-17(7-2,15(18)19)16(20)21-12-11-14(5)10-8-9-13(3)4/h13-14H,6-12H2,1-5H3 |
| InChIKey |
KFALRKOMLHREOG-UHFFFAOYSA-N |
| Molecular Weight |
318.885 g/mol |
| SMILES |
CCC(C(Cl)=O)(C(OCCC(CCCC(C)C)C)=O)CC |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.929469 |
