| SpectraBase Spectrum ID |
9ab6ROWZtEp |
| Name |
Sebacic acid, 2-(4-bromophenoxy)ethyl isobutyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
456.151137158 u |
| Formula |
C22H33BrO5 |
| InChI |
InChI=1S/C22H33BrO5/c1-18(2)17-28-22(25)10-8-6-4-3-5-7-9-21(24)27-16-15-26-20-13-11-19(23)12-14-20/h11-14,18H,3-10,15-17H2,1-2H3 |
| InChIKey |
VTQINZKHABNMDI-UHFFFAOYSA-N |
| Molecular Weight |
457.405 g/mol |
| SMILES |
C(CCCCCCC(OCC(C)C)=O)CC(OCCOC1=CC=C(C=C1)Br)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.891671 |
