| SpectraBase Spectrum ID |
LRa1DAPP2Ll |
| Name |
Adipic acid, butyl non-5-yn-3-yl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
324.230059506 u |
| Formula |
C19H32O4 |
| InChI |
InChI=1S/C19H32O4/c1-4-7-9-10-13-17(6-3)23-19(21)15-12-11-14-18(20)22-16-8-5-2/h17H,4-8,11-16H2,1-3H3 |
| InChIKey |
PEBBVMRERHHHDC-UHFFFAOYSA-N |
| Molecular Weight |
324.461 g/mol |
| SMILES |
C(C(OC(=O)CCCCC(OCCCC)=O)CC#CCCC)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.950406 |
