| SpectraBase Spectrum ID |
BrSIJyNJSoY |
| Name |
Adipic acid, 2-heptyl iso-hexyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
328.261359635 u |
| Formula |
C19H36O4 |
| InChI |
InChI=1S/C19H36O4/c1-5-6-7-12-17(4)23-19(21)14-9-8-13-18(20)22-15-10-11-16(2)3/h16-17H,5-15H2,1-4H3 |
| InChIKey |
QQXCEIYYGFVTJW-UHFFFAOYSA-N |
| Molecular Weight |
328.493 g/mol |
| SMILES |
CCCCCC(OC(CCCCC(OCCCC(C)C)=O)=O)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.923485 |
