SpectraBase Spectrum ID |
29BJ6Fm8Z17 |
Name |
5-Bromovaleric acid, 4-tridecyl ester |
Comments |
Computed using SmartSpectra Model v1.42 |
Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass |
362.182043365 u |
Formula |
C18H35BrO2 |
InChI |
InChI=1S/C18H35BrO2/c1-3-5-6-7-8-9-10-14-17(13-4-2)21-18(20)15-11-12-16-19/h17H,3-16H2,1-2H3 |
InChIKey |
CIYHQZFTFQKAKR-UHFFFAOYSA-N |
Molecular Weight |
363.380 g/mol |
SMILES |
CCCCCCCCCC(OC(CCCCBr)=O)CCC |
Spectrum/Structure Validation Score (Vapor Phase IR) |
0.938391 |