| SpectraBase Spectrum ID |
DUqBJEnpuAT |
| Name |
Dimethylmalonic acid, pentyl 2-phenethyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
306.183109313 u |
| Formula |
C18H26O4 |
| InChI |
InChI=1S/C18H26O4/c1-4-5-9-13-21-16(19)18(2,3)17(20)22-14-12-15-10-7-6-8-11-15/h6-8,10-11H,4-5,9,12-14H2,1-3H3 |
| InChIKey |
FBIOGUUGPBOCER-UHFFFAOYSA-N |
| Molecular Weight |
306.402 g/mol |
| SMILES |
C1=CC=CC(=C1)CCOC(=O)C(C)(C)C(OCCCCC)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.862235 |
