| SpectraBase Spectrum ID |
35AkwXvj2kR |
| Name |
Sebacic acid, 4-bromophenyl isobutyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
412.124922410 u |
| Formula |
C20H29BrO4 |
| InChI |
InChI=1S/C20H29BrO4/c1-16(2)15-24-19(22)9-7-5-3-4-6-8-10-20(23)25-18-13-11-17(21)12-14-18/h11-14,16H,3-10,15H2,1-2H3 |
| InChIKey |
FOJSGXBBOCGGKL-UHFFFAOYSA-N |
| Molecular Weight |
413.352 g/mol |
| SMILES |
C(CCCCCCCC(OC1=CC=C(C=C1)Br)=O)C(OCC(C)C)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.825422 |
