| SpectraBase Spectrum ID |
3u49EMRfqqg |
| Name |
Dimethylmalonic acid, isohexyl 3-phenylpropyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
334.214409442 u |
| Formula |
C20H30O4 |
| InChI |
InChI=1S/C20H30O4/c1-16(2)10-8-14-23-18(21)20(3,4)19(22)24-15-9-13-17-11-6-5-7-12-17/h5-7,11-12,16H,8-10,13-15H2,1-4H3 |
| InChIKey |
FYKFEWPHNGZLLS-UHFFFAOYSA-N |
| Molecular Weight |
334.456 g/mol |
| SMILES |
CC(C)CCCOC(C(C(=O)OCCCC1=CC=CC=C1)(C)C)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.899759 |
