| SpectraBase Spectrum ID |
IxvWzPT5i1u |
| Name |
Sebacic acid, isobutyl 3-methylphenyl 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/c1-17(2)16-24-20(22)13-8-6-4-5-7-9-14-21(23)25-19-12-10-11-18(3)15-19/h10-12,15,17H,4-9,13-14,16H2,1-3H3 |
| InChIKey |
AHOGFFMTKVTVLG-UHFFFAOYSA-N |
| Molecular Weight |
348.483 g/mol |
| SMILES |
C(CCCCCC(OC1=CC(C)=CC=C1)=O)CCC(OCC(C)C)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.908705 |
