| SpectraBase Spectrum ID |
AOMBFc2tVWm |
| Name |
Butanedioic acid, pentyl phenylmethyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
278.151809184 u |
| Formula |
C16H22O4 |
| InChI |
InChI=1S/C16H22O4/c1-2-3-7-12-19-15(17)10-11-16(18)20-13-14-8-5-4-6-9-14/h4-6,8-9H,2-3,7,10-13H2,1H3 |
| InChIKey |
GVUYTZKKCMNYGB-UHFFFAOYSA-N |
| Molecular Weight |
278.348 g/mol |
| SMILES |
C1=CC=C(C=C1)COC(CCC(OCCCCC)=O)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.913458 |
