| SpectraBase Spectrum ID |
FeDQPhuoCHT |
| Name |
4-Butylbenzoic acid, hex-4-yn-3-yl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
258.161979946 u |
| Formula |
C17H22O2 |
| InChI |
InChI=1S/C17H22O2/c1-4-7-9-14-10-12-15(13-11-14)17(18)19-16(6-3)8-5-2/h10-13,16H,4,6-7,9H2,1-3H3 |
| InChIKey |
DQBGJHYNOMRKSL-UHFFFAOYSA-N |
| Molecular Weight |
258.361 g/mol |
| SMILES |
C(=O)(OC(C#CC)CC)C1=CC=C(CCCC)C=C1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.909188 |
