| SpectraBase Spectrum ID |
CjbMtSpvZcd |
| Name |
Isophthalic acid, pentyl propyl 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/c1-3-5-6-11-20-16(18)14-9-7-8-13(12-14)15(17)19-10-4-2/h7-9,12H,3-6,10-11H2,1-2H3 |
| InChIKey |
NXQPBIKRXIKGAA-UHFFFAOYSA-N |
| Molecular Weight |
278.348 g/mol |
| SMILES |
CCCCCOC(C=1C=C(C(OCCC)=O)C=CC1)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.963431 |
