| SpectraBase Spectrum ID |
5GGEcZtQk2x |
| Name |
Dimethylmalonic acid, heptadecyl 3-phenylpropyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
488.386560150 u |
| Formula |
C31H52O4 |
| InChI |
InChI=1S/C31H52O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-26-34-29(32)31(2,3)30(33)35-27-22-25-28-23-19-18-20-24-28/h18-20,23-24H,4-17,21-22,25-27H2,1-3H3 |
| InChIKey |
XVWYNLMXRBAEBY-UHFFFAOYSA-N |
| Molecular Weight |
488.753 g/mol |
| SMILES |
CCCCCCCCCCCCCCCCCOC(C(C(=O)OCCCC1=CC=CC=C1)(C)C)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.902617 |
