| SpectraBase Spectrum ID |
2nBrfGEGUE2 |
| Name |
Sebacic acid, 4-cyanophenyl ethyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
331.178358285 u |
| Formula |
C19H25NO4 |
| InChI |
InChI=1S/C19H25NO4/c1-2-23-18(21)9-7-5-3-4-6-8-10-19(22)24-17-13-11-16(15-20)12-14-17/h11-14H,2-10H2,1H3 |
| InChIKey |
HOIBETSIIPOZNB-UHFFFAOYSA-N |
| Molecular Weight |
331.412 g/mol |
| SMILES |
C(CCCCC(OC1=CC=C(C#N)C=C1)=O)CCCC(OCC)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.968571 |
