| SpectraBase Spectrum ID |
IT7R3kGmWDp |
| Name |
Diethylmalonic acid, 2-methylhex-3-yl phenethyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
362.245709571 u |
| Formula |
C22H34O4 |
| InChI |
InChI=1S/C22H34O4/c1-6-12-19(17(4)5)26-21(24)22(7-2,8-3)20(23)25-16-15-18-13-10-9-11-14-18/h9-11,13-14,17,19H,6-8,12,15-16H2,1-5H3 |
| InChIKey |
CNJRDUBABOHXLQ-UHFFFAOYSA-N |
| Molecular Weight |
362.510 g/mol |
| SMILES |
CCC(C(OC(C(C)C)CCC)=O)(C(OCCC1=CC=CC=C1)=O)CC |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.973035 |
