| SpectraBase Spectrum ID |
9wwqeMIRrrh |
| Name |
Isophthalic acid, butyl 2-propylphenyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
340.167459249 u |
| Formula |
C21H24O4 |
| InChI |
InChI=1S/C21H24O4/c1-3-5-14-24-20(22)17-11-8-12-18(15-17)21(23)25-19-13-7-6-10-16(19)9-4-2/h6-8,10-13,15H,3-5,9,14H2,1-2H3 |
| InChIKey |
SHDBSHDSGDINJD-UHFFFAOYSA-N |
| Molecular Weight |
340.419 g/mol |
| SMILES |
C1(=CC=CC(=C1)C(=O)OCCCC)C(OC=1C(CCC)=CC=CC1)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.921702 |
