| SpectraBase Spectrum ID |
QMFx66BCJq |
| Name |
4-Butylbenzoic acid, dodec-9-ynyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
342.255880333 u |
| Formula |
C23H34O2 |
| InChI |
InChI=1S/C23H34O2/c1-3-5-7-8-9-10-11-12-13-14-20-25-23(24)22-18-16-21(17-19-22)15-6-4-2/h16-19H,3-4,6,8-15,20H2,1-2H3 |
| InChIKey |
FRMKCYYFFDURBJ-UHFFFAOYSA-N |
| Molecular Weight |
342.523 g/mol |
| SMILES |
C(OCCCCCCCCC#CCC)(=O)C1=CC=C(CCCC)C=C1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.951775 |
