| SpectraBase Spectrum ID |
DXyET4Z57ST |
| Name |
Sebacic acid, isobutyl 4-methylbenzyl 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/c1-18(2)16-25-21(23)10-8-6-4-5-7-9-11-22(24)26-17-20-14-12-19(3)13-15-20/h12-15,18H,4-11,16-17H2,1-3H3 |
| InChIKey |
QDWBGCGLZRQICU-UHFFFAOYSA-N |
| Molecular Weight |
362.510 g/mol |
| SMILES |
C(CCCCCCC(OCC(C)C)=O)CC(OCC=1C=CC(=CC1)C)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.964043 |
