| SpectraBase Spectrum ID |
2IwQDJUihdw |
| Name |
Dimethylmalonic acid, monochloride, 3-phenylpropyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
268.086622104 u |
| Formula |
C14H17ClO3 |
| InChI |
InChI=1S/C14H17ClO3/c1-14(2,12(15)16)13(17)18-10-6-9-11-7-4-3-5-8-11/h3-5,7-8H,6,9-10H2,1-2H3 |
| InChIKey |
BMNDSPKXQWDZTK-UHFFFAOYSA-N |
| Molecular Weight |
268.740 g/mol |
| SMILES |
C1=CC=C(C=C1)CCCOC(=O)C(C)(C)C(Cl)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.906761 |
