| SpectraBase Spectrum ID |
4zhdwK5PyJD |
| Name |
Adipic acid, 4-heptyl isohexyl 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/c1-5-10-17(11-6-2)23-19(21)14-8-7-13-18(20)22-15-9-12-16(3)4/h16-17H,5-15H2,1-4H3 |
| InChIKey |
GDVUEXYGJPWZQK-UHFFFAOYSA-N |
| Molecular Weight |
328.493 g/mol |
| SMILES |
C(CCC(OC(CCC)CCC)=O)CC(OCCCC(C)C)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.846788 |
