| SpectraBase Spectrum ID |
DsgciO9tbMA |
| Name |
Phenylacetic 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 |
216.115029753 u |
| Formula |
C14H16O2 |
| InChI |
InChI=1S/C14H16O2/c1-3-8-13(4-2)16-14(15)11-12-9-6-5-7-10-12/h5-7,9-10,13H,4,11H2,1-2H3 |
| InChIKey |
MTKBAYZOWSPANS-UHFFFAOYSA-N |
| Molecular Weight |
216.280 g/mol |
| SMILES |
C(=O)(OC(C#CC)CC)CC1=CC=CC=C1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.957967 |
