| SpectraBase Spectrum ID |
81cllkRxhz7 |
| Name |
Phenylacetic acid, tridec-2-ynyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
314.224580204 u |
| Formula |
C21H30O2 |
| InChI |
InChI=1S/C21H30O2/c1-2-3-4-5-6-7-8-9-10-11-15-18-23-21(22)19-20-16-13-12-14-17-20/h12-14,16-17H,2-10,18-19H2,1H3 |
| InChIKey |
JMGAKRHSWMRTAM-UHFFFAOYSA-N |
| Molecular Weight |
314.469 g/mol |
| SMILES |
C(=O)(OCC#CCCCCCCCCCC)CC1=CC=CC=C1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.830589 |
