| SpectraBase Spectrum ID |
1vDeMBDJJwD |
| Name |
Sebacic 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 |
359.209658414 u |
| Formula |
C21H29NO4 |
| InChI |
InChI=1S/C21H29NO4/c1-17(2)16-25-20(23)9-7-5-3-4-6-8-10-21(24)26-19-13-11-18(15-22)12-14-19/h11-14,17H,3-10,16H2,1-2H3 |
| InChIKey |
MJHKKBRQPXNGSC-UHFFFAOYSA-N |
| Molecular Weight |
359.466 g/mol |
| SMILES |
C(CCCCC(OC1=CC=C(C#N)C=C1)=O)CCCC(OCC(C)C)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.832869 |
