| SpectraBase Spectrum ID |
BaGB0w762OH |
| Name |
1-Hexyn-1-ol, 4-nitrobenzoate |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
247.084457899 u |
| Formula |
C13H13NO4 |
| InChI |
InChI=1S/C13H13NO4/c1-2-3-4-5-10-18-13(15)11-6-8-12(9-7-11)14(16)17/h6-9H,2-4H2,1H3 |
| InChIKey |
NRNOAFLUUSJIIR-UHFFFAOYSA-N |
| Molecular Weight |
247.250 g/mol |
| SMILES |
C1(N(=O)=O)=CC=C(C(=O)OC#CCCCC)C=C1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.886343 |
