| SpectraBase Spectrum ID |
BWIWajWbv5C |
| Name |
Isophthalic acid, 4-cyanophenyl isobutyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
323.115758027 u |
| Formula |
C19H17NO4 |
| InChI |
InChI=1S/C19H17NO4/c1-13(2)12-23-18(21)15-4-3-5-16(10-15)19(22)24-17-8-6-14(11-20)7-9-17/h3-10,13H,12H2,1-2H3 |
| InChIKey |
XCGVXXUUHUSSIB-UHFFFAOYSA-N |
| Molecular Weight |
323.348 g/mol |
| SMILES |
C1=C(C=CC(=C1)C#N)OC(C1=CC(=CC=C1)C(OCC(C)C)=O)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.815246 |
