| SpectraBase Spectrum ID |
B9zoq8yjzrO |
| Name |
Sebacic acid, isobutyl 2-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)14-8-6-4-5-7-9-15-21(23)25-19-13-11-10-12-18(19)3/h10-13,17H,4-9,14-16H2,1-3H3 |
| InChIKey |
MYHKHEXPGVVRTN-UHFFFAOYSA-N |
| Molecular Weight |
348.483 g/mol |
| SMILES |
C(CCCCCCC(OC=1C(C)=CC=CC1)=O)CC(OCC(C)C)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.932812 |
