| SpectraBase Spectrum ID |
7QEoZRkmjXJ |
| Name |
Diethylmalonic acid, 4-chloro-3-methylphenyl ethyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
312.112836852 u |
| Formula |
C16H21ClO4 |
| InChI |
InChI=1S/C16H21ClO4/c1-5-16(6-2,14(18)20-7-3)15(19)21-12-8-9-13(17)11(4)10-12/h8-10H,5-7H2,1-4H3 |
| InChIKey |
RBSUHTKVPBQRHK-UHFFFAOYSA-N |
| Molecular Weight |
312.793 g/mol |
| SMILES |
CCC(C(OCC)=O)(C(OC=1C=CC(=C(C)C1)Cl)=O)CC |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.921492 |
