| SpectraBase Spectrum ID |
JLnuSlr70zY |
| Name |
3-Oxocanol, 8-(1-bromopropyl)-2-pentyl-, [2S-[2.alpha.,3.alpha.,8.beta.(R*)]]- |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
320.135093172 u |
| Formula |
C15H29BrO2 |
| InChI |
InChI=1S/C15H29BrO2/c1-3-5-6-11-15-13(17)9-7-8-10-14(18-15)12(16)4-2/h12-15,17H,3-11H2,1-2H3 |
| InChIKey |
VQHTZOWATORCJI-UHFFFAOYSA-N |
| Molecular Weight |
321.299 g/mol |
| SMILES |
C1(OC(CCCCC1O)C(Br)CC)CCCCC |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.878077 |
![3-Oxocanol, 8-(1-bromopropyl)-2-pentyl-, [2S-[2.alpha.,3.alpha.,8.beta.(R*)]]-](/api/spectrum/JLnuSlr70zY/structure.png?h=300&w=458 "3-Oxocanol, 8-(1-bromopropyl)-2-pentyl-, [2S-[2.alpha.,3.alpha.,8.beta.(R*)]]-")
