| SpectraBase Spectrum ID |
KcLB1VgDhhL |
| Name |
Sebacic acid, 3,4-dimethylphenyl propyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
348.230059506 u |
| Formula |
C21H32O4 |
| InChI |
InChI=1S/C21H32O4/c1-4-15-24-20(22)11-9-7-5-6-8-10-12-21(23)25-19-14-13-17(2)18(3)16-19/h13-14,16H,4-12,15H2,1-3H3 |
| InChIKey |
IKQFWVPGZCYHQT-UHFFFAOYSA-N |
| Molecular Weight |
348.483 g/mol |
| SMILES |
C(CCCCCCC(OC=1C=C(C(C)=CC1)C)=O)CC(OCCC)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.894587 |
