| SpectraBase Spectrum ID |
KwjxQPPJkqY |
| Name |
3-Methylbut-2-enoic acid, 8-chlorooctyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
246.138657679 u |
| Formula |
C13H23ClO2 |
| InChI |
InChI=1S/C13H23ClO2/c1-12(2)11-13(15)16-10-8-6-4-3-5-7-9-14/h11H,3-10H2,1-2H3 |
| InChIKey |
TWGZIXOWCXUULI-UHFFFAOYSA-N |
| Molecular Weight |
246.778 g/mol |
| SMILES |
C(C=C(C)C)(=O)OCCCCCCCCCl |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.873819 |
