| SpectraBase Spectrum ID |
8y5Ta7fNQGM |
| Name |
Diethylmalonic acid, 2,3-dimethylphenyl heptadecyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
502.402210215 u |
| Formula |
C32H54O4 |
| InChI |
InChI=1S/C32H54O4/c1-6-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-35-30(33)32(7-2,8-3)31(34)36-29-25-23-24-27(4)28(29)5/h23-25H,6-22,26H2,1-5H3 |
| InChIKey |
KRPQWEWSUUQONN-UHFFFAOYSA-N |
| Molecular Weight |
502.780 g/mol |
| SMILES |
CCC(C(OCCCCCCCCCCCCCCCCC)=O)(C(OC1=C(C(=CC=C1)C)C)=O)CC |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.810299 |
