| SpectraBase Spectrum ID |
D7hkqXXhpWQ |
| Name |
5-Chloropentanoic acid, 2-ethylhexyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
248.154307743 u |
| Formula |
C13H25ClO2 |
| InChI |
InChI=1S/C13H25ClO2/c1-3-5-8-12(4-2)11-16-13(15)9-6-7-10-14/h12H,3-11H2,1-2H3 |
| InChIKey |
YLXGXDXRKQNWQL-UHFFFAOYSA-N |
| Molecular Weight |
248.794 g/mol |
| SMILES |
C(OC(CCCCCl)=O)C(CCCC)CC |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.977518 |
