| SpectraBase Spectrum ID |
gsMq7IlY6z |
| Name |
Pimelic acid, isobutyl phenethyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
320.198759378 u |
| Formula |
C19H28O4 |
| InChI |
InChI=1S/C19H28O4/c1-16(2)15-23-19(21)12-8-4-7-11-18(20)22-14-13-17-9-5-3-6-10-17/h3,5-6,9-10,16H,4,7-8,11-15H2,1-2H3 |
| InChIKey |
LCVGRBJWJYIPJW-UHFFFAOYSA-N |
| Molecular Weight |
320.429 g/mol |
| SMILES |
C(OCCC1=CC=CC=C1)(=O)CCCCCC(OCC(C)C)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.838585 |
